4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide

C30H33N5O4S2 — CID 24764427

IUPAC4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1
InChIKeyXDDOZTWMJWWMBF-KYJUHHDHSA-N
MW591.76 g/mol
LogP3.27
Rot. Bonds10

About 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide

4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide (PubChem CID 24764427) has the molecular formula C30H33N5O4S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
PubChem CID24764427
Molecular FormulaC30H33N5O4S2
Molecular Weight591.76 g/mol
Exact Mass591.20
IUPAC Name4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1
InChIKeyXDDOZTWMJWWMBF-KYJUHHDHSA-N
XLogP3.27
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.76
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide (CID 24764427) is 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide is Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The InChIKey is XDDOZTWMJWWMBF-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H33N5O4S2/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28/h1-18,29-30,33H,19-22,31-32H2/t29-,30-/m0/s1.
What are the key properties of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide has a molecular weight of 591.76 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 24764427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).