(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C18H21N3O3S — CID 40696797

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-14-6-8-16(9-7-14)25(23,24)21-11-3-5-17(21)18(22)20-13-15-4-2-10-19-12-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyGFPYJKDWPUIQBD-KRWDZBQOSA-N
MW359.45 g/mol
LogP1.86
Rot. Bonds5

About (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 40696797) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID40696797
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C18H21N3O3S/c1-14-6-8-16(9-7-14)25(23,24)21-11-3-5-17(21)18(22)20-13-15-4-2-10-19-12-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyGFPYJKDWPUIQBD-KRWDZBQOSA-N
XLogP1.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40634690
(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30260766
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(benzenesulfonyl)-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46476011
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3245670
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 50767959
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 40696797) is (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccnc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is GFPYJKDWPUIQBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-14-6-8-16(9-7-14)25(23,24)21-11-3-5-17(21)18(22)20-13-15-4-2-10-19-12-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 40696797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).