N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide

C30H40Cl2N2O3S — CID 138641975

IUPACN-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(C(/C=C\C(=C)Cl)=C/C)N(C(CC)[C@@H](C)NS(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H40Cl2N2O3S/c1-7-17-30(6)19-26(23-11-10-12-24(32)18-23)28(22(8-2)14-13-20(4)31)34(29(30)35)27(9-3)21(5)33-38(36,37)25-15-16-25/h7-8,10-14,18,21,25-28,33H,1,4,9,15-17,19H2,2-3,5-6H3/b14-13-,22-8+/t21-,26-,27?,28?,30+/m1/s1
InChIKeyXWWPBICFDBRDML-VVTCXMEVSA-N
MW579.63 g/mol
LogP7.11
Rot. Bonds12

About N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide

N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide (PubChem CID 138641975) has the molecular formula C30H40Cl2N2O3S and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide
PubChem CID138641975
Molecular FormulaC30H40Cl2N2O3S
Molecular Weight579.63 g/mol
Exact Mass578.21
IUPAC NameN-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(C(/C=C\C(=C)Cl)=C/C)N(C(CC)[C@@H](C)NS(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C30H40Cl2N2O3S/c1-7-17-30(6)19-26(23-11-10-12-24(32)18-23)28(22(8-2)14-13-20(4)31)34(29(30)35)27(9-3)21(5)33-38(36,37)25-15-16-25/h7-8,10-14,18,21,25-28,33H,1,4,9,15-17,19H2,2-3,5-6H3/b14-13-,22-8+/t21-,26-,27?,28?,30+/m1/s1
InChIKeyXWWPBICFDBRDML-VVTCXMEVSA-N
XLogP7.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide
CID 138642265
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
CID 58573224
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[2-(propan-2-ylsulfonylamino)pentan-3-yl]piperidin-3-yl]acetic acid
CID 67999996
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 129154002
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane
CID 162218660
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide (CID 138641975) is N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(C(/C=C\C(=C)Cl)=C/C)N(C(CC)[C@@H](C)NS(=O)(=O)C2CC2)C1=O.
What is the InChIKey of N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide?
The InChIKey is XWWPBICFDBRDML-VVTCXMEVSA-N. The full InChI is InChI=1S/C30H40Cl2N2O3S/c1-7-17-30(6)19-26(23-11-10-12-24(32)18-23)28(22(8-2)14-13-20(4)31)34(29(30)35)27(9-3)21(5)33-38(36,37)25-15-16-25/h7-8,10-14,18,21,25-28,33H,1,4,9,15-17,19H2,2-3,5-6H3/b14-13-,22-8+/t21-,26-,27?,28?,30+/m1/s1.
What are the key properties of N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide?
N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide has a molecular weight of 579.63 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 138641975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).