N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide

C16H16ClN3O3S — CID 70614010

IUPACN-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NCCC#N
InChIInChI=1S/C16H16ClN3O3S/c1-23-16-8-7-14(11-15(16)19-10-2-9-18)24(21,22)20-13-5-3-12(17)4-6-13/h3-8,11,19-20H,2,10H2,1H3
InChIKeyXQINPEWLJXSMSZ-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.47
Rot. Bonds7

About N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide

N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide (PubChem CID 70614010) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide
PubChem CID70614010
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC NameN-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NCCC#N
InChIInChI=1S/C16H16ClN3O3S/c1-23-16-8-7-14(11-15(16)19-10-2-9-18)24(21,22)20-13-5-3-12(17)4-6-13/h3-8,11,19-20H,2,10H2,1H3
InChIKeyXQINPEWLJXSMSZ-UHFFFAOYSA-N
XLogP3.47
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 4647727
3-(2-hydroxyethylamino)-4-methoxy-N-phenylbenzenesulfonamide
CID 70612965
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
N-(5-tert-butyl-2-methoxyphenyl)-4-chlorobenzenesulfonamide
CID 7940797
N-[5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 37263710
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
3-chloro-N-(5-chloro-2-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 5202468
5-[(4-chlorophenyl)sulfamoyl]-2-methoxy-N-propylbenzamide
CID 27262052
N-(4-chlorophenyl)-3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methoxybenzenesulfonamide
CID 71945709

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide (CID 70614010) is N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NCCC#N.
What is the InChIKey of N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide?
The InChIKey is XQINPEWLJXSMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-23-16-8-7-14(11-15(16)19-10-2-9-18)24(21,22)20-13-5-3-12(17)4-6-13/h3-8,11,19-20H,2,10H2,1H3.
What are the key properties of N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide?
N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide has a molecular weight of 365.84 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 70614010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).