3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile

C16H15ClN2O2S — CID 133319619

IUPAC3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile
SMILESCS(=O)(=O)Cc1ccc(CNc2c(Cl)cccc2C#N)cc1
InChIInChI=1S/C16H15ClN2O2S/c1-22(20,21)11-13-7-5-12(6-8-13)10-19-16-14(9-18)3-2-4-15(16)17/h2-8,19H,10-11H2,1H3
InChIKeyUIRUROLDTXBBFD-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.37
Rot. Bonds5

About 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile

3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile (PubChem CID 133319619) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile
PubChem CID133319619
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile
SMILESCS(=O)(=O)Cc1ccc(CNc2c(Cl)cccc2C#N)cc1
InChIInChI=1S/C16H15ClN2O2S/c1-22(20,21)11-13-7-5-12(6-8-13)10-19-16-14(9-18)3-2-4-15(16)17/h2-8,19H,10-11H2,1H3
InChIKeyUIRUROLDTXBBFD-UHFFFAOYSA-N
XLogP3.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 133474656
3-chloro-2-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]benzonitrile
CID 75422661
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
4-[[4-(methylsulfonylmethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133319712
4-[(2-amino-6-chloroanilino)methyl]benzonitrile
CID 62267898
N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide
CID 133317873
N-[(2-chlorophenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 47052625
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107106837
3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile
CID 133317369

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile (CID 133319619) is 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile is CS(=O)(=O)Cc1ccc(CNc2c(Cl)cccc2C#N)cc1.
What is the InChIKey of 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile?
The InChIKey is UIRUROLDTXBBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-22(20,21)11-13-7-5-12(6-8-13)10-19-16-14(9-18)3-2-4-15(16)17/h2-8,19H,10-11H2,1H3.
What are the key properties of 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile?
3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile has a molecular weight of 334.83 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133319619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).