(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide

C23H29N3O4S — CID 92728389

IUPAC(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-4-12-24-22(27)21-9-6-13-26(21)23(28)18-7-5-8-19(15-18)25-31(29,30)20-11-10-16(2)17(3)14-20/h5,7-8,10-11,14-15,21,25H,4,6,9,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyDAQFLIJUNWBGFG-NRFANRHFSA-N
MW443.57 g/mol
LogP3.24
Rot. Bonds7

About (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide

(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 92728389) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID92728389
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H29N3O4S/c1-4-12-24-22(27)21-9-6-13-26(21)23(28)18-7-5-8-19(15-18)25-31(29,30)20-11-10-16(2)17(3)14-20/h5,7-8,10-11,14-15,21,25H,4,6,9,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyDAQFLIJUNWBGFG-NRFANRHFSA-N
XLogP3.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
1-[3-(benzenesulfonamido)benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 50816019
1-[3-(3-methylbutanoylamino)benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 46375210
N-methyl-1-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxamide
CID 50816049

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide (CID 92728389) is (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is DAQFLIJUNWBGFG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-12-24-22(27)21-9-6-13-26(21)23(28)18-7-5-8-19(15-18)25-31(29,30)20-11-10-16(2)17(3)14-20/h5,7-8,10-11,14-15,21,25H,4,6,9,12-13H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide?
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 92728389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).