5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide

C14H12BrN3O2S — CID 65206824

IUPAC5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(CNS(=O)(=O)c2cc(N)ccc2Br)c1
InChIInChI=1S/C14H12BrN3O2S/c15-13-5-4-12(17)7-14(13)21(19,20)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2
InChIKeyPNLBSPFQUSKUFY-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.38
Rot. Bonds4

About 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide

5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide (PubChem CID 65206824) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide
PubChem CID65206824
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(CNS(=O)(=O)c2cc(N)ccc2Br)c1
InChIInChI=1S/C14H12BrN3O2S/c15-13-5-4-12(17)7-14(13)21(19,20)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2
InChIKeyPNLBSPFQUSKUFY-UHFFFAOYSA-N
XLogP2.38
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107229551
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
5-amino-2-bromo-N-(4-cyanophenyl)benzenesulfonamide
CID 65201995
5-amino-2-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 65202378
N-[(3-cyanophenyl)methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 61061992
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729
5-amino-2-bromo-N-prop-2-ynylbenzenesulfonamide
CID 65207005
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide (CID 65206824) is 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide is N#Cc1cccc(CNS(=O)(=O)c2cc(N)ccc2Br)c1.
What is the InChIKey of 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide?
The InChIKey is PNLBSPFQUSKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c15-13-5-4-12(17)7-14(13)21(19,20)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2.
What are the key properties of 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide?
5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 65206824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).