(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide

C24H30N2O4S — CID 110224109

IUPAC(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCOC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4S/c27-24(25-14-20-10-7-13-30-18-20)22-16-26(15-19-8-3-1-4-9-19)17-23(22)31(28,29)21-11-5-2-6-12-21/h1-6,8-9,11-12,20,22-23H,7,10,13-18H2,(H,25,27)/t20?,22-,23-/m1/s1
InChIKeyKPXFVUGANPNLMH-JHRSTNGLSA-N
MW442.58 g/mol
LogP2.50
Rot. Bonds7

About (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 110224109) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID110224109
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCOC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H30N2O4S/c27-24(25-14-20-10-7-13-30-18-20)22-16-26(15-19-8-3-1-4-9-19)17-23(22)31(28,29)21-11-5-2-6-12-21/h1-6,8-9,11-12,20,22-23H,7,10,13-18H2,(H,25,27)/t20?,22-,23-/m1/s1
InChIKeyKPXFVUGANPNLMH-JHRSTNGLSA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46968030
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 92574921
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 136578291
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
(2S)-N-(oxan-3-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61163649
2-(oxolan-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978063
2-(oxolan-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54933491
(2S)-4-benzyl-N-[(3S)-oxan-3-yl]morpholine-2-carboxamide
CID 99846749
1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxan-3-ylmethyl)urea
CID 132965666
4-ethyl-2-(oxan-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511623

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide (CID 110224109) is (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCC1CCCOC1)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is KPXFVUGANPNLMH-JHRSTNGLSA-N. The full InChI is InChI=1S/C24H30N2O4S/c27-24(25-14-20-10-7-13-30-18-20)22-16-26(15-19-8-3-1-4-9-19)17-23(22)31(28,29)21-11-5-2-6-12-21/h1-6,8-9,11-12,20,22-23H,7,10,13-18H2,(H,25,27)/t20?,22-,23-/m1/s1.
What are the key properties of (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110224109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).