2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C14H18ClN3O2S — CID 80697087

IUPAC2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-17-7-5-12(6-8-17)18(2)21(19,20)14-9-11(10-16)3-4-13(14)15/h3-4,9,12H,5-8H2,1-2H3
InChIKeyQVRSLULCOBGBSF-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.93
Rot. Bonds3

About 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 80697087) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID80697087
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2cc(C#N)ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-17-7-5-12(6-8-17)18(2)21(19,20)14-9-11(10-16)3-4-13(14)15/h3-4,9,12H,5-8H2,1-2H3
InChIKeyQVRSLULCOBGBSF-UHFFFAOYSA-N
XLogP1.93
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 80697087) is 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(N(C)S(=O)(=O)c2cc(C#N)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is QVRSLULCOBGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-17-7-5-12(6-8-17)18(2)21(19,20)14-9-11(10-16)3-4-13(14)15/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 80697087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).