2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide

C26H25ClN4O4S2 — CID 173228210

IUPAC2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
SMILESNN(c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4S2/c27-24-14-5-4-11-21(24)19-30-37(34,35)26-16-7-6-15-25(26)31(28)22-12-8-13-23(17-22)36(32,33)29-18-20-9-2-1-3-10-20/h1-17,29-30H,18-19,28H2
InChIKeyBKWPCOUMDMKYCG-UHFFFAOYSA-N
MW557.10 g/mol
LogP4.31
Rot. Bonds10

About 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide

2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide (PubChem CID 173228210) has the molecular formula C26H25ClN4O4S2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
PubChem CID173228210
Molecular FormulaC26H25ClN4O4S2
Molecular Weight557.10 g/mol
Exact Mass556.10
IUPAC Name2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
SMILESNN(c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1S(=O)(=O)NCc1ccccc1Cl
InChIInChI=1S/C26H25ClN4O4S2/c27-24-14-5-4-11-21(24)19-30-37(34,35)26-16-7-6-15-25(26)31(28)22-12-8-13-23(17-22)36(32,33)29-18-20-9-2-1-3-10-20/h1-17,29-30H,18-19,28H2
InChIKeyBKWPCOUMDMKYCG-UHFFFAOYSA-N
XLogP4.31
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106058641
N-[(2-chlorophenyl)methyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106058600
N-[(2-chlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3851131
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-benzyl-2-chloro-5-(4-chlorophenyl)sulfonylbenzenesulfonamide
CID 1355651
3-bromo-4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106610688
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
CID 43593530
3-amino-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 29269508
2,4-dichloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 125467959
N-benzylnaphthalene-1-sulfonamide
CID 3844256

Frequently Asked Questions

What is the IUPAC name of 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide (CID 173228210) is 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide is NN(c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1S(=O)(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
The InChIKey is BKWPCOUMDMKYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S2/c27-24-14-5-4-11-21(24)19-30-37(34,35)26-16-7-6-15-25(26)31(28)22-12-8-13-23(17-22)36(32,33)29-18-20-9-2-1-3-10-20/h1-17,29-30H,18-19,28H2.
What are the key properties of 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide?
2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide has a molecular weight of 557.10 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-amino-3-(benzylsulfamoyl)anilino]-N-[(2-chlorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 173228210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).