1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H27N3O4S — CID 46581681

IUPAC1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-22(21-9-6-16-26(21)31(29,30)20-7-2-1-3-8-20)24-17-18-10-12-19(13-11-18)23(28)25-14-4-5-15-25/h1-3,7-8,10-13,21H,4-6,9,14-17H2,(H,24,27)
InChIKeyTXBMTOUMKPRMLF-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.39
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 46581681) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID46581681
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c27-22(21-9-6-16-26(21)31(29,30)20-7-2-1-3-8-20)24-17-18-10-12-19(13-11-18)23(28)25-14-4-5-15-25/h1-3,7-8,10-13,21H,4-6,9,14-17H2,(H,24,27)
InChIKeyTXBMTOUMKPRMLF-UHFFFAOYSA-N
XLogP2.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 30837274
N-benzyl-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 46613222
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 43060932
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 46581681) is 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(C(=O)N2CCCC2)cc1)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is TXBMTOUMKPRMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22(21-9-6-16-26(21)31(29,30)20-7-2-1-3-8-20)24-17-18-10-12-19(13-11-18)23(28)25-14-4-5-15-25/h1-3,7-8,10-13,21H,4-6,9,14-17H2,(H,24,27).
What are the key properties of 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46581681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).