3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide

C14H17N3O4S2 — CID 167881522

IUPAC3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
SMILESCc1cc(NCc2ccc(S(N)(=O)=O)cc2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O4S2/c1-10-6-12(8-14(7-10)23(16,20)21)17-9-11-2-4-13(5-3-11)22(15,18)19/h2-8,17H,9H2,1H3,(H2,15,18,19)(H2,16,20,21)
InChIKeyQPLOGMNVOJCNRV-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.90
Rot. Bonds5

About 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide

3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide (PubChem CID 167881522) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
PubChem CID167881522
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
SMILESCc1cc(NCc2ccc(S(N)(=O)=O)cc2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H17N3O4S2/c1-10-6-12(8-14(7-10)23(16,20)21)17-9-11-2-4-13(5-3-11)22(15,18)19/h2-8,17H,9H2,1H3,(H2,15,18,19)(H2,16,20,21)
InChIKeyQPLOGMNVOJCNRV-UHFFFAOYSA-N
XLogP0.90
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
4-[[(3,5-dimethylphenyl)methylamino]methyl]benzenesulfonamide
CID 60686955
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
2-methoxy-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 8777833
4-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
CID 29295496
3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 50971111
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147
4-[[(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzenesulfonamide
CID 82562546
4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]benzenesulfonamide
CID 114475193

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide (CID 167881522) is 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide is Cc1cc(NCc2ccc(S(N)(=O)=O)cc2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide?
The InChIKey is QPLOGMNVOJCNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-10-6-12(8-14(7-10)23(16,20)21)17-9-11-2-4-13(5-3-11)22(15,18)19/h2-8,17H,9H2,1H3,(H2,15,18,19)(H2,16,20,21).
What are the key properties of 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide?
3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 167881522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).