2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide

C19H18ClN3O3S — CID 68724611

IUPAC2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide
SMILESCC(=O)/C(=C/N(C)C)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C19H18ClN3O3S/c1-13(24)17(12-23(2)3)15-7-8-18(20)19(10-15)27(25,26)22-16-6-4-5-14(9-16)11-21/h4-10,12,22H,1-3H3/b17-12-
InChIKeyUKKBOPMXFLCRFZ-ATVHPVEESA-N
MW403.89 g/mol
LogP3.50
Rot. Bonds6

About 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide

2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide (PubChem CID 68724611) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide
PubChem CID68724611
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide
SMILESCC(=O)/C(=C/N(C)C)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C19H18ClN3O3S/c1-13(24)17(12-23(2)3)15-7-8-18(20)19(10-15)27(25,26)22-16-6-4-5-14(9-16)11-21/h4-10,12,22H,1-3H3/b17-12-
InChIKeyUKKBOPMXFLCRFZ-ATVHPVEESA-N
XLogP3.50
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
CID 80696556
2,6-dichloro-N-(3-cyanophenyl)benzenesulfonamide
CID 26979574
2-chloro-N-(3-cyanophenyl)-4-fluorobenzenesulfonamide
CID 47154362
2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 30284577
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
2-chloro-N-(3-chloro-4-methylphenyl)-5-cyanobenzenesulfonamide
CID 80696837
3-(5-acetyl-2-chloroanilino)benzonitrile
CID 82535323
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2-chloro-5-cyano-N-(2-hydroxy-6-methylphenyl)benzenesulfonamide
CID 80698371
4-chloro-N-(3-cyanophenyl)-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 36717175
methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
CID 49186745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide (CID 68724611) is 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide is CC(=O)/C(=C/N(C)C)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide?
The InChIKey is UKKBOPMXFLCRFZ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-13(24)17(12-23(2)3)15-7-8-18(20)19(10-15)27(25,26)22-16-6-4-5-14(9-16)11-21/h4-10,12,22H,1-3H3/b17-12-.
What are the key properties of 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide?
2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide has a molecular weight of 403.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 68724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).