5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile

C11H13ClN2O2S — CID 62492983

IUPAC5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
SMILESCS(=O)(=O)CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H13ClN2O2S/c1-17(15,16)6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyAIEWWUDFESRSMS-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.06
Rot. Bonds5

About 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile

5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile (PubChem CID 62492983) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
PubChem CID62492983
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
SMILESCS(=O)(=O)CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H13ClN2O2S/c1-17(15,16)6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyAIEWWUDFESRSMS-UHFFFAOYSA-N
XLogP2.06
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 144745117
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
N-[1-(4-chloro-2-cyanoanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 63866308
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
CID 113412835
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile?
The IUPAC name of 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile (CID 62492983) is 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile is CS(=O)(=O)CCCNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile?
The InChIKey is AIEWWUDFESRSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-17(15,16)6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile?
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile has a molecular weight of 272.76 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile is sourced from PubChem (CID 62492983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).