(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

C25H31N3O5S — CID 92895046

IUPAC(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(=O)NC[C@H]3CCCO3)c2)c1
InChIInChI=1S/C25H31N3O5S/c1-17-10-11-18(2)23(14-17)34(31,32)27-20-7-3-6-19(15-20)25(30)28-12-4-9-22(28)24(29)26-16-21-8-5-13-33-21/h3,6-7,10-11,14-15,21-22,27H,4-5,8-9,12-13,16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyXJFHFSNBAMLYIZ-YADHBBJMSA-N
MW485.61 g/mol
LogP3.00
Rot. Bonds7

About (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 92895046) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID92895046
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(=O)NC[C@H]3CCCO3)c2)c1
InChIInChI=1S/C25H31N3O5S/c1-17-10-11-18(2)23(14-17)34(31,32)27-20-7-3-6-19(15-20)25(30)28-12-4-9-22(28)24(29)26-16-21-8-5-13-33-21/h3,6-7,10-11,14-15,21-22,27H,4-5,8-9,12-13,16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyXJFHFSNBAMLYIZ-YADHBBJMSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
(3R)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92729572
(2S)-1-N-(3-acetylphenyl)-2-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443364
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
N-cyclopropyl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830884
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
CID 171822702
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 92895046) is (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(=O)NC[C@H]3CCCO3)c2)c1.
What is the InChIKey of (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XJFHFSNBAMLYIZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-10-11-18(2)23(14-17)34(31,32)27-20-7-3-6-19(15-20)25(30)28-12-4-9-22(28)24(29)26-16-21-8-5-13-33-21/h3,6-7,10-11,14-15,21-22,27H,4-5,8-9,12-13,16H2,1-2H3,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92895046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).