(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one

C35H43ClFN3O4S — CID 157292022

IUPAC(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one
SMILESC[C@@H]1CC(c2ccc(Cl)cc2)([C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C35H43ClFN3O4S/c1-23-21-39-22-29(40(23)45(42,43)30-9-5-4-6-10-30)16-17-31-26(8-7-11-32(31)37)18-33(41)34(38)35(19-24(2)44-25(3)20-35)27-12-14-28(36)15-13-27/h4-15,23-25,29,34,39H,16-22,38H2,1-3H3/t23-,24-,25+,29-,34+,35?/m0/s1
InChIKeyBAXNAVNLAFIXOY-LCCYMFFCSA-N
MW656.26 g/mol
LogP5.43
Rot. Bonds10

About (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one

(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one (PubChem CID 157292022) has the molecular formula C35H43ClFN3O4S and a molecular weight of 656.26 g/mol. Its IUPAC name is (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one.

Molecular Properties

Compound Name(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one
PubChem CID157292022
Molecular FormulaC35H43ClFN3O4S
Molecular Weight656.26 g/mol
Exact Mass655.26
IUPAC Name(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one
SMILESC[C@@H]1CC(c2ccc(Cl)cc2)([C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C35H43ClFN3O4S/c1-23-21-39-22-29(40(23)45(42,43)30-9-5-4-6-10-30)16-17-31-26(8-7-11-32(31)37)18-33(41)34(38)35(19-24(2)44-25(3)20-35)27-12-14-28(36)15-13-27/h4-15,23-25,29,34,39H,16-22,38H2,1-3H3/t23-,24-,25+,29-,34+,35?/m0/s1
InChIKeyBAXNAVNLAFIXOY-LCCYMFFCSA-N
XLogP5.43
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one?
The IUPAC name of (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one (CID 157292022) is (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one.
What is the SMILES notation for (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one?
The canonical SMILES for (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one is C[C@@H]1CC(c2ccc(Cl)cc2)([C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@H](C)N2S(=O)(=O)c2ccccc2)C[C@H](C)O1.
What is the InChIKey of (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one?
The InChIKey is BAXNAVNLAFIXOY-LCCYMFFCSA-N. The full InChI is InChI=1S/C35H43ClFN3O4S/c1-23-21-39-22-29(40(23)45(42,43)30-9-5-4-6-10-30)16-17-31-26(8-7-11-32(31)37)18-33(41)34(38)35(19-24(2)44-25(3)20-35)27-12-14-28(36)15-13-27/h4-15,23-25,29,34,39H,16-22,38H2,1-3H3/t23-,24-,25+,29-,34+,35?/m0/s1.
What are the key properties of (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one?
(1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one has a molecular weight of 656.26 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-3-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]propan-2-one is sourced from PubChem (CID 157292022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).