N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C25H28ClF3N4O6S3 — CID 59056170

IUPACN-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28ClF3N4O6S3/c26-22-9-8-19(40-22)10-13-41(36,37)31-21-7-3-11-32(24(21)35)16-23(34)33-12-2-5-18(33)15-30-42(38,39)20-6-1-4-17(14-20)25(27,28)29/h1,4,6,8-10,13-14,18,21,30-31H,2-3,5,7,11-12,15-16H2/b13-10+/t18-,21+/m1/s1
InChIKeyWIUNDYVNZARVRC-ZYFMVTBLSA-N
MW669.17 g/mol
LogP3.27
Rot. Bonds10

About N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 59056170) has the molecular formula C25H28ClF3N4O6S3 and a molecular weight of 669.17 g/mol. Its IUPAC name is N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID59056170
Molecular FormulaC25H28ClF3N4O6S3
Molecular Weight669.17 g/mol
Exact Mass668.08
IUPAC NameN-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28ClF3N4O6S3/c26-22-9-8-19(40-22)10-13-41(36,37)31-21-7-3-11-32(24(21)35)16-23(34)33-12-2-5-18(33)15-30-42(38,39)20-6-1-4-17(14-20)25(27,28)29/h1,4,6,8-10,13-14,18,21,30-31H,2-3,5,7,11-12,15-16H2/b13-10+/t18-,21+/m1/s1
InChIKeyWIUNDYVNZARVRC-ZYFMVTBLSA-N
XLogP3.27
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.17
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 90967822
N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 59056828
5-bromo-6-chloro-N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 59056904
5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 59056257
N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 20581601
N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 91351199
1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea
CID 90704112
1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea
CID 91170400
1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 59056278
N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
CID 90700134
N-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 91081299
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 59056663

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 59056170) is N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCCN1CC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WIUNDYVNZARVRC-ZYFMVTBLSA-N. The full InChI is InChI=1S/C25H28ClF3N4O6S3/c26-22-9-8-19(40-22)10-13-41(36,37)31-21-7-3-11-32(24(21)35)16-23(34)33-12-2-5-18(33)15-30-42(38,39)20-6-1-4-17(14-20)25(27,28)29/h1,4,6,8-10,13-14,18,21,30-31H,2-3,5,7,11-12,15-16H2/b13-10+/t18-,21+/m1/s1.
What are the key properties of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 669.17 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59056170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).