4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 71997701

IUPAC4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-11(13)8-10(12)9-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHRSYVPKWVAYAER-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.87
Rot. Bonds6

About 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 71997701) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID71997701
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-11(13)8-10(12)9-14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHRSYVPKWVAYAER-UHFFFAOYSA-N
XLogP1.87
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (CID 71997701) is 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N.
What is the InChIKey of 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is HRSYVPKWVAYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-15(6-3-7-18-2)19(16,17)12-5-4-11(13)8-10(12)9-14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 71997701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).