4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide

C11H14ClN3O2S — CID 119964778

IUPAC4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H14ClN3O2S/c1-14-5-2-6-15-18(16,17)10-3-4-11(12)9(7-10)8-13/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyYWVQJHHDFQRXIR-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.10
Rot. Bonds6

About 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide

4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide (PubChem CID 119964778) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
PubChem CID119964778
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H14ClN3O2S/c1-14-5-2-6-15-18(16,17)10-3-4-11(12)9(7-10)8-13/h3-4,7,14-15H,2,5-6H2,1H3
InChIKeyYWVQJHHDFQRXIR-UHFFFAOYSA-N
XLogP1.10
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 120717619
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
4-chloro-3-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 75521913
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide (CID 119964778) is 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide is CNCCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide?
The InChIKey is YWVQJHHDFQRXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-14-5-2-6-15-18(16,17)10-3-4-11(12)9(7-10)8-13/h3-4,7,14-15H,2,5-6H2,1H3.
What are the key properties of 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide?
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 119964778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).