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

C14H14N4O2S — CID 62312013

IUPAC3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
SMILESN#Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C14H14N4O2S/c15-8-10-2-1-3-11(6-10)9-18-14-5-4-12(7-13(14)16)21(17,19)20/h1-7,18H,9,16H2,(H2,17,19,20)
InChIKeyRBYLMMGVVYDYQG-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.40
Rot. Bonds4

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

3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide (PubChem CID 62312013) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
PubChem CID62312013
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
SMILESN#Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C14H14N4O2S/c15-8-10-2-1-3-11(6-10)9-18-14-5-4-12(7-13(14)16)21(17,19)20/h1-7,18H,9,16H2,(H2,17,19,20)
InChIKeyRBYLMMGVVYDYQG-UHFFFAOYSA-N
XLogP1.40
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide (CID 62312013) is 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide is N#Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2N)c1.
What is the InChIKey of 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide?
The InChIKey is RBYLMMGVVYDYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-8-10-2-1-3-11(6-10)9-18-14-5-4-12(7-13(14)16)21(17,19)20/h1-7,18H,9,16H2,(H2,17,19,20).
What are the key properties of 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide?
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 62312013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).