(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide

C27H33Cl2FN2O3S — CID 140573067

IUPAC(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CC(C)S(N)(=O)=O)C1=O
InChIInChI=1S/C27H33Cl2FN2O3S/c1-5-11-27(4)16-24(19-13-21(29)15-22(30)14-19)25(18-7-9-20(28)10-8-18)32(26(27)33)23(6-2)12-17(3)36(31,34)35/h5,7-10,13-15,17,23-25H,1,6,11-12,16H2,2-4H3,(H2,31,34,35)/t17?,23-,24+,25+,27-/m0/s1
InChIKeyYLFFFQABXNGQRJ-RIYKOXBVSA-N
MW555.54 g/mol
LogP6.62
Rot. Bonds9

About (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide

(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide (PubChem CID 140573067) has the molecular formula C27H33Cl2FN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide
PubChem CID140573067
Molecular FormulaC27H33Cl2FN2O3S
Molecular Weight555.54 g/mol
Exact Mass554.16
IUPAC Name(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CC(C)S(N)(=O)=O)C1=O
InChIInChI=1S/C27H33Cl2FN2O3S/c1-5-11-27(4)16-24(19-13-21(29)15-22(30)14-19)25(18-7-9-20(28)10-8-18)32(26(27)33)23(6-2)12-17(3)36(31,34)35/h5,7-10,13-15,17,23-25H,1,6,11-12,16H2,2-4H3,(H2,31,34,35)/t17?,23-,24+,25+,27-/m0/s1
InChIKeyYLFFFQABXNGQRJ-RIYKOXBVSA-N
XLogP6.62
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(dimethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998930
2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetamide
CID 90354304
1-Benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11071954
2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetamide
CID 90655379
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(diethylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709125
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(dimethylsulfamoyl)-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709133
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[ethyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709134
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709135
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709136
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(4,4-difluoropiperidin-1-yl)sulfonyl-3,3-dimethylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709142
2-(2-{[(3S)-4-(benzylsulfonyl)-3-methylpiperazin-1-yl]methyl}-4-chlorophenyl)-N-(methylsulfonyl)acetamide
CID 16678606
2-((3R,5R,6S)-5-(3-Chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-((S)-1-(N-methylethylsulfonamido)butan-2-yl)-2-oxopiperidin-3-yl)acetic acid
CID 58573171

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide?
The IUPAC name of (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide (CID 140573067) is (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide.
What is the SMILES notation for (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide?
The canonical SMILES for (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide is C=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CC(C)S(N)(=O)=O)C1=O.
What is the InChIKey of (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide?
The InChIKey is YLFFFQABXNGQRJ-RIYKOXBVSA-N. The full InChI is InChI=1S/C27H33Cl2FN2O3S/c1-5-11-27(4)16-24(19-13-21(29)15-22(30)14-19)25(18-7-9-20(28)10-8-18)32(26(27)33)23(6-2)12-17(3)36(31,34)35/h5,7-10,13-15,17,23-25H,1,6,11-12,16H2,2-4H3,(H2,31,34,35)/t17?,23-,24+,25+,27-/m0/s1.
What are the key properties of (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide?
(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide has a molecular weight of 555.54 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide is sourced from PubChem (CID 140573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).