4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide

C30H35N5O4S2 — CID 24883483

IUPAC4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2
InChIKeyLGNWJMPLPCSVBL-UHFFFAOYSA-N
MW593.78 g/mol
LogP3.52
Rot. Bonds14

About 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide

4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide (PubChem CID 24883483) has the molecular formula C30H35N5O4S2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide
PubChem CID24883483
Molecular FormulaC30H35N5O4S2
Molecular Weight593.78 g/mol
Exact Mass593.21
IUPAC Name4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2
InChIKeyLGNWJMPLPCSVBL-UHFFFAOYSA-N
XLogP3.52
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.78
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide (CID 24883483) is 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide?
The InChIKey is LGNWJMPLPCSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2.
What are the key properties of 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide?
4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide has a molecular weight of 593.78 g/mol, XLogP of 3.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-benzylamino]ethylamino]ethyl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 24883483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).