(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide

C22H31ClN4O4S — CID 39977041

IUPAC(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C22H31ClN4O4S/c1-25(2)32(30,31)17-7-8-19(23)18(14-17)22(29)27-11-3-4-20(27)21(28)24-15-9-12-26(13-10-15)16-5-6-16/h7-8,14-16,20H,3-6,9-13H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyNNTNHIWJYUPPRP-FQEVSTJZSA-N
MW483.03 g/mol
LogP1.94
Rot. Bonds6

About (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 39977041) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID39977041
Molecular FormulaC22H31ClN4O4S
Molecular Weight483.03 g/mol
Exact Mass482.18
IUPAC Name(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CCN(C3CC3)CC2)c1
InChIInChI=1S/C22H31ClN4O4S/c1-25(2)32(30,31)17-7-8-19(23)18(14-17)22(29)27-11-3-4-20(27)21(28)24-15-9-12-26(13-10-15)16-5-6-16/h7-8,14-16,20H,3-6,9-13H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyNNTNHIWJYUPPRP-FQEVSTJZSA-N
XLogP1.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701
(2R)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061700
(2S)-1-[2-chloro-5-(diethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 41273093
2-chloro-N-cyclopentyl-5-(dimethylsulfamoyl)benzamide
CID 26413035
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55675965
(2R)-1-(2-chloro-4-nitrobenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061702
1-(2,5-dichlorobenzoyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 55849133
1-(5-amino-2-chlorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575372
1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924913
1-(2,5-dichlorobenzoyl)-N-piperidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119424492
N-cyclopropyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 47158357

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 39977041) is (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CCN(C3CC3)CC2)c1.
What is the InChIKey of (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is NNTNHIWJYUPPRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-25(2)32(30,31)17-7-8-19(23)18(14-17)22(29)27-11-3-4-20(27)21(28)24-15-9-12-26(13-10-15)16-5-6-16/h7-8,14-16,20H,3-6,9-13H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 483.03 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]-N-(1-cyclopropylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 39977041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).