3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide

C11H13ClN2O4S2 — CID 115591016

IUPAC3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O4S2/c1-19(15,16)6-2-5-14-20(17,18)10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyIRPMHFLQPILDJI-UHFFFAOYSA-N
MW336.82 g/mol
LogP0.92
Rot. Bonds6

About 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide

3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide (PubChem CID 115591016) has the molecular formula C11H13ClN2O4S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
PubChem CID115591016
Molecular FormulaC11H13ClN2O4S2
Molecular Weight336.82 g/mol
Exact Mass336.00
IUPAC Name3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O4S2/c1-19(15,16)6-2-5-14-20(17,18)10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3
InChIKeyIRPMHFLQPILDJI-UHFFFAOYSA-N
XLogP0.92
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-chloro-4-cyano-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 115588783
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964778
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide (CID 115591016) is 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The InChIKey is IRPMHFLQPILDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S2/c1-19(15,16)6-2-5-14-20(17,18)10-4-3-9(8-13)11(12)7-10/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide?
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide is sourced from PubChem (CID 115591016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).