(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide

C21H26N4O3S — CID 32947927

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCC3)cn2)cc1
InChIInChI=1S/C21H26N4O3S/c1-16-6-9-18(10-7-16)29(27,28)25-14-4-5-19(25)21(26)23-20-11-8-17(15-22-20)24-12-2-3-13-24/h6-11,15,19H,2-5,12-14H2,1H3,(H,22,23,26)/t19-/m0/s1
InChIKeyNKRLZXYUGKFHEP-IBGZPJMESA-N
MW414.53 g/mol
LogP2.78
Rot. Bonds5

About (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 32947927) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID32947927
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCC3)cn2)cc1
InChIInChI=1S/C21H26N4O3S/c1-16-6-9-18(10-7-16)29(27,28)25-14-4-5-19(25)21(26)23-20-11-8-17(15-22-20)24-12-2-3-13-24/h6-11,15,19H,2-5,12-14H2,1H3,(H,22,23,26)/t19-/m0/s1
InChIKeyNKRLZXYUGKFHEP-IBGZPJMESA-N
XLogP2.78
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
1-methylsulfonyl-N-(5-piperidin-1-yl-2-pyridinyl)piperidine-2-carboxamide
CID 60571418
1-(4-acetylphenyl)sulfonyl-N-(5-morpholin-4-yl-2-pyridinyl)piperidine-2-carboxamide
CID 55909975
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonyl-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 159988634
(2S)-1-(4-methylphenyl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 25381432
N-(5-methyl-2-pyridinyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55523063
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
N-[5-(azepan-1-yl)-2-pyridinyl]cyclobutanecarboxamide
CID 113031088
6-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-N-methylpyridine-3-carboxamide
CID 167955369

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 32947927) is (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCC3)cn2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is NKRLZXYUGKFHEP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-16-6-9-18(10-7-16)29(27,28)25-14-4-5-19(25)21(26)23-20-11-8-17(15-22-20)24-12-2-3-13-24/h6-11,15,19H,2-5,12-14H2,1H3,(H,22,23,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 32947927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).