3-[(4-cyanoanilino)methyl]benzenesulfonamide

C14H13N3O2S — CID 122157812

IUPAC3-[(4-cyanoanilino)methyl]benzenesulfonamide
SMILESN#Cc1ccc(NCc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H13N3O2S/c15-9-11-4-6-13(7-5-11)17-10-12-2-1-3-14(8-12)20(16,18)19/h1-8,17H,10H2,(H2,16,18,19)
InChIKeyHWEVJVVQXLLTHD-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.82
Rot. Bonds4

About 3-[(4-cyanoanilino)methyl]benzenesulfonamide

3-[(4-cyanoanilino)methyl]benzenesulfonamide (PubChem CID 122157812) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(4-cyanoanilino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-cyanoanilino)methyl]benzenesulfonamide
PubChem CID122157812
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-[(4-cyanoanilino)methyl]benzenesulfonamide
SMILESN#Cc1ccc(NCc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H13N3O2S/c15-9-11-4-6-13(7-5-11)17-10-12-2-1-3-14(8-12)20(16,18)19/h1-8,17H,10H2,(H2,16,18,19)
InChIKeyHWEVJVVQXLLTHD-UHFFFAOYSA-N
XLogP1.82
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 100670807
3-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79606119
3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 11997157
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
4-(anilinomethyl)benzonitrile
CID 11148468
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanoanilino)methyl]benzenesulfonamide?
The IUPAC name of 3-[(4-cyanoanilino)methyl]benzenesulfonamide (CID 122157812) is 3-[(4-cyanoanilino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(4-cyanoanilino)methyl]benzenesulfonamide?
The canonical SMILES for 3-[(4-cyanoanilino)methyl]benzenesulfonamide is N#Cc1ccc(NCc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-cyanoanilino)methyl]benzenesulfonamide?
The InChIKey is HWEVJVVQXLLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-9-11-4-6-13(7-5-11)17-10-12-2-1-3-14(8-12)20(16,18)19/h1-8,17H,10H2,(H2,16,18,19).
What are the key properties of 3-[(4-cyanoanilino)methyl]benzenesulfonamide?
3-[(4-cyanoanilino)methyl]benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanoanilino)methyl]benzenesulfonamide is sourced from PubChem (CID 122157812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).