(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

C27H35ClN4O4S — CID 69188853

IUPAC(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1
InChIInChI=1S/C27H35ClN4O4S/c1-31-15-7-12-25(31)26(33)29-24(18-20-8-3-5-10-22(20)28)27(34)32-16-13-19(14-17-32)21-9-4-6-11-23(21)30-37(2,35)36/h3-6,8-11,19,24-25,30H,7,12-18H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
InChIKeyFKENIRAVVPKABS-RPBOFIJWSA-N
MW547.12 g/mol
LogP3.24
Rot. Bonds8

About (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 69188853) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID69188853
Molecular FormulaC27H35ClN4O4S
Molecular Weight547.12 g/mol
Exact Mass546.21
IUPAC Name(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1
InChIInChI=1S/C27H35ClN4O4S/c1-31-15-7-12-25(31)26(33)29-24(18-20-8-3-5-10-22(20)28)27(34)32-16-13-19(14-17-32)21-9-4-6-11-23(21)30-37(2,35)36/h3-6,8-11,19,24-25,30H,7,12-18H2,1-2H3,(H,29,33)/t24-,25+/m1/s1
InChIKeyFKENIRAVVPKABS-RPBOFIJWSA-N
XLogP3.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142209428
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23587430
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 67029622
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
[3-(2-chlorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamic acid
CID 122602624
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69151038
3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 109378493
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 24831935
N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]cyclopropanecarboxamide
CID 139461424
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
CID 142098623
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69153176

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 69188853) is (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1Cl)C(=O)N1CCC(c2ccccc2NS(C)(=O)=O)CC1.
What is the InChIKey of (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is FKENIRAVVPKABS-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H35ClN4O4S/c1-31-15-7-12-25(31)26(33)29-24(18-20-8-3-5-10-22(20)28)27(34)32-16-13-19(14-17-32)21-9-4-6-11-23(21)30-37(2,35)36/h3-6,8-11,19,24-25,30H,7,12-18H2,1-2H3,(H,29,33)/t24-,25+/m1/s1.
What are the key properties of (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 69188853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).