3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide

C14H17N3O2S — CID 60904104

IUPAC3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C14H17N3O2S/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(8-13(14)15)20(16,18)19/h2-8,17H,9,15H2,1H3,(H2,16,18,19)
InChIKeyVFDAGCKLYZICNV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide

3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide (PubChem CID 60904104) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
PubChem CID60904104
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C14H17N3O2S/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(8-13(14)15)20(16,18)19/h2-8,17H,9,15H2,1H3,(H2,16,18,19)
InChIKeyVFDAGCKLYZICNV-UHFFFAOYSA-N
XLogP1.84
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
3-amino-4-(3-phenylpropylamino)benzenesulfonamide
CID 60906277
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
3-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 54982423
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
3-amino-4-[2-(2-methylphenyl)ethylamino]benzenesulfonamide
CID 79756339
3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide
CID 123971129
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide (CID 60904104) is 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide is Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1.
What is the InChIKey of 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide?
The InChIKey is VFDAGCKLYZICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-3-2-4-11(7-10)9-17-14-6-5-12(8-13(14)15)20(16,18)19/h2-8,17H,9,15H2,1H3,(H2,16,18,19).
What are the key properties of 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide?
3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide has a molecular weight of 291.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 60904104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).