3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile

C14H11BrN2O2S — CID 82834024

IUPAC3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H11BrN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyIADPJDILGFKIRZ-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.88
Rot. Bonds3

About 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile

3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile (PubChem CID 82834024) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
PubChem CID82834024
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H11BrN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyIADPJDILGFKIRZ-UHFFFAOYSA-N
XLogP2.88
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
5-amino-2-bromo-N-[(3-cyanophenyl)methyl]benzenesulfonamide
CID 65206824
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
4-amino-2-bromo-N-(4-cyanophenyl)benzenesulfonamide
CID 43256061

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile (CID 82834024) is 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2Br)c1.
What is the InChIKey of 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is IADPJDILGFKIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2.
What are the key properties of 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile?
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 351.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 82834024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).