N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

C25H33N3O4S — CID 50816110

IUPACN-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C25H33N3O4S/c1-6-19(5)26-24(29)22-11-8-12-28(22)25(30)20-9-7-10-21(15-20)27-33(31,32)23-14-17(3)16(2)13-18(23)4/h7,9-10,13-15,19,22,27H,6,8,11-12H2,1-5H3,(H,26,29)
InChIKeyUBPLZNHGUQFDQZ-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.93
Rot. Bonds7

About N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 50816110) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID50816110
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C25H33N3O4S/c1-6-19(5)26-24(29)22-11-8-12-28(22)25(30)20-9-7-10-21(15-20)27-33(31,32)23-14-17(3)16(2)13-18(23)4/h7,9-10,13-15,19,22,27H,6,8,11-12H2,1-5H3,(H,26,29)
InChIKeyUBPLZNHGUQFDQZ-UHFFFAOYSA-N
XLogP3.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 174347208
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
(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-[(4-cyclohexylphenyl)sulfonylamino]benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 50815951
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331
(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
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 N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (CID 50816110) is N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is CCC(C)NC(=O)C1CCCN1C(=O)c1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is UBPLZNHGUQFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-19(5)26-24(29)22-11-8-12-28(22)25(30)20-9-7-10-21(15-20)27-33(31,32)23-14-17(3)16(2)13-18(23)4/h7,9-10,13-15,19,22,27H,6,8,11-12H2,1-5H3,(H,26,29).
What are the key properties of N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50816110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).