N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide

C28H32N2O3S2 — CID 141072262

IUPACN-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC(S)CN1S(=O)(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H32N2O3S2/c1-29(20-24-15-9-4-10-16-24)28(31)27-19-25(34)21-30(27)35(32,33)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,25-27,34H,17-21H2,1H3
InChIKeyPQNXZVQEFWCEOH-UHFFFAOYSA-N
MW508.71 g/mol
LogP4.20
Rot. Bonds9

About N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide

N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 141072262) has the molecular formula C28H32N2O3S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID141072262
Molecular FormulaC28H32N2O3S2
Molecular Weight508.71 g/mol
Exact Mass508.19
IUPAC NameN-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC(S)CN1S(=O)(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H32N2O3S2/c1-29(20-24-15-9-4-10-16-24)28(31)27-19-25(34)21-30(27)35(32,33)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,25-27,34H,17-21H2,1H3
InChIKeyPQNXZVQEFWCEOH-UHFFFAOYSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
N-benzyl-N-methyl-1-methylsulfanylpyrrolidine-2-carboxamide
CID 141072275
(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone
CID 18618333
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131814
N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918821

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide (CID 141072262) is N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)C1CC(S)CN1S(=O)(=O)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is PQNXZVQEFWCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S2/c1-29(20-24-15-9-4-10-16-24)28(31)27-19-25(34)21-30(27)35(32,33)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,25-27,34H,17-21H2,1H3.
What are the key properties of N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide?
N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 508.71 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,3-diphenylpropan-2-ylsulfonyl)-N-methyl-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 141072262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).