3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile

C14H10N2O4S — CID 64692642

IUPAC3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O4S/c15-9-11-4-3-5-12(8-11)10-21(19,20)14-7-2-1-6-13(14)16(17)18/h1-8H,10H2
InChIKeySSBRPCLWNAREKG-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.44
Rot. Bonds4

About 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile

3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile (PubChem CID 64692642) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
PubChem CID64692642
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O4S/c15-9-11-4-3-5-12(8-11)10-21(19,20)14-7-2-1-6-13(14)16(17)18/h1-8H,10H2
InChIKeySSBRPCLWNAREKG-UHFFFAOYSA-N
XLogP2.44
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile (CID 64692642) is 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is SSBRPCLWNAREKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c15-9-11-4-3-5-12(8-11)10-21(19,20)14-7-2-1-6-13(14)16(17)18/h1-8H,10H2.
What are the key properties of 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile?
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 302.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 64692642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).