(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide

C20H34N4O5S3 — CID 87884523

IUPAC(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide
SMILESCCCCNS(=O)(=O)N1C[C@H](S)C[C@H]1C(=O)NN(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34N4O5S3/c1-5-6-11-21-32(28,29)23-14-17(30)12-19(23)20(25)22-24(13-15(2)3)31(26,27)18-9-7-16(4)8-10-18/h7-10,15,17,19,21,30H,5-6,11-14H2,1-4H3,(H,22,25)/t17-,19+/m1/s1
InChIKeyKDTQIQLULMLFJZ-MJGOQNOKSA-N
MW506.72 g/mol
LogP1.68
Rot. Bonds11

About (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide

(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide (PubChem CID 87884523) has the molecular formula C20H34N4O5S3 and a molecular weight of 506.72 g/mol. Its IUPAC name is (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide
PubChem CID87884523
Molecular FormulaC20H34N4O5S3
Molecular Weight506.72 g/mol
Exact Mass506.17
IUPAC Name(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide
SMILESCCCCNS(=O)(=O)N1C[C@H](S)C[C@H]1C(=O)NN(CC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34N4O5S3/c1-5-6-11-21-32(28,29)23-14-17(30)12-19(23)20(25)22-24(13-15(2)3)31(26,27)18-9-7-16(4)8-10-18/h7-10,15,17,19,21,30H,5-6,11-14H2,1-4H3,(H,22,25)/t17-,19+/m1/s1
InChIKeyKDTQIQLULMLFJZ-MJGOQNOKSA-N
XLogP1.68
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-methylbutyl]-N'-(4-methylphenyl)sulfonylpentanehydrazide
CID 141017329
(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884495
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884560
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
N-butyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-sulfonamide
CID 10223407
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884613
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-pentan-2-ylacetamide
CID 21380372
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 21371767
(2S)-6-[[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508588
3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea
CID 18368785
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide?
The IUPAC name of (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide (CID 87884523) is (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide?
The canonical SMILES for (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide is CCCCNS(=O)(=O)N1C[C@H](S)C[C@H]1C(=O)NN(CC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide?
The InChIKey is KDTQIQLULMLFJZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H34N4O5S3/c1-5-6-11-21-32(28,29)23-14-17(30)12-19(23)20(25)22-24(13-15(2)3)31(26,27)18-9-7-16(4)8-10-18/h7-10,15,17,19,21,30H,5-6,11-14H2,1-4H3,(H,22,25)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide?
(2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide has a molecular weight of 506.72 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-butyl-2-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]carbamoyl]-4-sulfanylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 87884523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).