1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

C131H199Cl4FN2O26S7 — CID 157280693

IUPAC1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Cl)c(Cl)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1Cl.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OC.COc1ccc(Cl)cc1CC(=O)CCCCCS(=O)(=O)C(C)C
InChIInChI=1S/2C23H37NO3S.C18H28O5S.2C17H25ClO4S.C17H25FO4S.C16H22Cl2O3S/c2*1-18(2)28(26,27)13-7-5-6-8-23(25)15-21-9-11-22(12-10-21)24-16-19(3)14-20(4)17-24;1-14(2)24(20,21)11-7-5-6-8-16(19)12-15-9-10-17(22-3)18(13-15)23-4;1-13(2)23(20,21)10-6-4-5-7-16(19)12-14-11-15(18)8-9-17(14)22-3;2*1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14;1-12(2)22(20,21)9-5-3-4-6-14(19)10-13-7-8-15(17)16(18)11-13/h2*9-12,18-20H,5-8,13-17H2,1-4H3;9-10,13-14H,5-8,11-12H2,1-4H3;8-9,11,13H,4-7,10,12H2,1-3H3;2*8-9,12-13H,4-7,10-11H2,1-3H3;7-8,11-12H,3-6,9-10H2,1-2H3/t19-,20+;19-,20-;;;;;/m.1...../s1
InChIKeyAZQAFHLTJVFCCY-FWLCLDKDSA-N
MW2603.30 g/mol
LogP28.03
Rot. Bonds70

About 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 157280693) has the molecular formula C131H199Cl4FN2O26S7 and a molecular weight of 2603.30 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID157280693
Molecular FormulaC131H199Cl4FN2O26S7
Molecular Weight2603.30 g/mol
Exact Mass2599.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Cl)c(Cl)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1Cl.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OC.COc1ccc(Cl)cc1CC(=O)CCCCCS(=O)(=O)C(C)C
InChIInChI=1S/2C23H37NO3S.C18H28O5S.2C17H25ClO4S.C17H25FO4S.C16H22Cl2O3S/c2*1-18(2)28(26,27)13-7-5-6-8-23(25)15-21-9-11-22(12-10-21)24-16-19(3)14-20(4)17-24;1-14(2)24(20,21)11-7-5-6-8-16(19)12-15-9-10-17(22-3)18(13-15)23-4;1-13(2)23(20,21)10-6-4-5-7-16(19)12-14-11-15(18)8-9-17(14)22-3;2*1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14;1-12(2)22(20,21)9-5-3-4-6-14(19)10-13-7-8-15(17)16(18)11-13/h2*9-12,18-20H,5-8,13-17H2,1-4H3;9-10,13-14H,5-8,11-12H2,1-4H3;8-9,11,13H,4-7,10,12H2,1-3H3;2*8-9,12-13H,4-7,10-11H2,1-3H3;7-8,11-12H,3-6,9-10H2,1-2H3/t19-,20+;19-,20-;;;;;/m.1...../s1
InChIKeyAZQAFHLTJVFCCY-FWLCLDKDSA-N
XLogP28.03
TPSA411.10 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds70
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002603.30
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 157280693) is 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(Cl)c(Cl)c1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@@H](C)C2)cc1.CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2C[C@H](C)C[C@H](C)C2)cc1.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1Cl.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1F.COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1OC.COc1ccc(Cl)cc1CC(=O)CCCCCS(=O)(=O)C(C)C.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is AZQAFHLTJVFCCY-FWLCLDKDSA-N. The full InChI is InChI=1S/2C23H37NO3S.C18H28O5S.2C17H25ClO4S.C17H25FO4S.C16H22Cl2O3S/c2*1-18(2)28(26,27)13-7-5-6-8-23(25)15-21-9-11-22(12-10-21)24-16-19(3)14-20(4)17-24;1-14(2)24(20,21)11-7-5-6-8-16(19)12-15-9-10-17(22-3)18(13-15)23-4;1-13(2)23(20,21)10-6-4-5-7-16(19)12-14-11-15(18)8-9-17(14)22-3;2*1-13(2)23(20,21)10-6-4-5-7-15(19)11-14-8-9-17(22-3)16(18)12-14;1-12(2)22(20,21)9-5-3-4-6-14(19)10-13-7-8-15(17)16(18)11-13/h2*9-12,18-20H,5-8,13-17H2,1-4H3;9-10,13-14H,5-8,11-12H2,1-4H3;8-9,11,13H,4-7,10,12H2,1-3H3;2*8-9,12-13H,4-7,10-11H2,1-3H3;7-8,11-12H,3-6,9-10H2,1-2H3/t19-,20+;19-,20-;;;;;/m.1...../s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 2603.30 g/mol, XLogP of 28.03, 70 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(5-chloro-2-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dichlorophenyl)-7-propan-2-ylsulfonylheptan-2-one;1-(3,4-dimethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one;1-(3-fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 157280693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).