(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

C21H27N3O5S3 — CID 87884560

IUPAC(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCCCc1ccc(S(=O)(=O)N2C[C@H](S)C[C@H]2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27N3O5S3/c1-3-4-16-7-11-19(12-8-16)32(28,29)24-14-17(30)13-20(24)21(25)22-23-31(26,27)18-9-5-15(2)6-10-18/h5-12,17,20,23,30H,3-4,13-14H2,1-2H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyFFBCNNOIAQLDHR-XLIONFOSSA-N
MW497.66 g/mol
LogP2.02
Rot. Bonds8

About (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide

(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (PubChem CID 87884560) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
PubChem CID87884560
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC Name(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
SMILESCCCc1ccc(S(=O)(=O)N2C[C@H](S)C[C@H]2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27N3O5S3/c1-3-4-16-7-11-19(12-8-16)32(28,29)24-14-17(30)13-20(24)21(25)22-23-31(26,27)18-9-5-15(2)6-10-18/h5-12,17,20,23,30H,3-4,13-14H2,1-2H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyFFBCNNOIAQLDHR-XLIONFOSSA-N
XLogP2.02
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-naphthalen-1-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884613
(2S,4R)-1-(3-fluorophenyl)sulfonyl-N'-methyl-N'-(4-methylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 87884495
1-(4-hexylphenyl)sulfonyl-N-methylaziridine-2-carboxamide
CID 166643391
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
2-hydroxy-N'-(4-propylphenyl)sulfonylbenzohydrazide
CID 8511154
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
1-N',4-N'-bis-(4-methylphenyl)sulfonylbutanedihydrazide
CID 5153632
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
2-(4-chlorophenoxy)-N'-(4-propylphenyl)sulfonylacetohydrazide
CID 8615109
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The IUPAC name of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide (CID 87884560) is (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is CCCc1ccc(S(=O)(=O)N2C[C@H](S)C[C@H]2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
The InChIKey is FFBCNNOIAQLDHR-XLIONFOSSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-3-4-16-7-11-19(12-8-16)32(28,29)24-14-17(30)13-20(24)21(25)22-23-31(26,27)18-9-5-15(2)6-10-18/h5-12,17,20,23,30H,3-4,13-14H2,1-2H3,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide?
(2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide has a molecular weight of 497.66 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N'-(4-methylphenyl)sulfonyl-1-(4-propylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide is sourced from PubChem (CID 87884560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).