N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide

C15H15N3O2S — CID 79203393

IUPACN-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2cccc(CN)c2)cc1
InChIInChI=1S/C15H15N3O2S/c16-9-8-12-4-6-15(7-5-12)21(19,20)18-14-3-1-2-13(10-14)11-17/h1-7,10,18H,8,11,17H2
InChIKeyCEVTVQGPYXFPAG-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.01
Rot. Bonds5

About N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide

N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79203393) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
PubChem CID79203393
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)Nc2cccc(CN)c2)cc1
InChIInChI=1S/C15H15N3O2S/c16-9-8-12-4-6-15(7-5-12)21(19,20)18-14-3-1-2-13(10-14)11-17/h1-7,10,18H,8,11,17H2
InChIKeyCEVTVQGPYXFPAG-UHFFFAOYSA-N
XLogP2.01
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185502
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide (CID 79203393) is N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)Nc2cccc(CN)c2)cc1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is CEVTVQGPYXFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-9-8-12-4-6-15(7-5-12)21(19,20)18-14-3-1-2-13(10-14)11-17/h1-7,10,18H,8,11,17H2.
What are the key properties of N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide?
N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79203393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).