4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide

C22H15ClN4O3S — CID 6092175

IUPAC4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
SMILESN#C/C(=C\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H15ClN4O3S/c23-16-5-7-18(8-6-16)27-31(28,29)19-11-9-17(10-12-19)25-14-15(13-24)22-26-20-3-1-2-4-21(20)30-22/h1-12,14,25,27H/b15-14+
InChIKeyBFWZYPTVTZRNIF-CCEZHUSRSA-N
MW450.91 g/mol
LogP5.26
Rot. Bonds6

About 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide

4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 6092175) has the molecular formula C22H15ClN4O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID6092175
Molecular FormulaC22H15ClN4O3S
Molecular Weight450.91 g/mol
Exact Mass450.06
IUPAC Name4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
SMILESN#C/C(=C\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H15ClN4O3S/c23-16-5-7-18(8-6-16)27-31(28,29)19-11-9-17(10-12-19)25-14-15(13-24)22-26-20-3-1-2-4-21(20)30-22/h1-12,14,25,27H/b15-14+
InChIKeyBFWZYPTVTZRNIF-CCEZHUSRSA-N
XLogP5.26
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 18528439
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
CID 5411417
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
N-(3,5-dichlorophenyl)-4-(2,2-dicyanoethenylamino)benzenesulfonamide
CID 168543235
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126084835
N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
CID 110711714
4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 4162100

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide (CID 6092175) is 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide is N#C/C(=C\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1nc2ccccc2o1.
What is the InChIKey of 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is BFWZYPTVTZRNIF-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H15ClN4O3S/c23-16-5-7-18(8-6-16)27-31(28,29)19-11-9-17(10-12-19)25-14-15(13-24)22-26-20-3-1-2-4-21(20)30-22/h1-12,14,25,27H/b15-14+.
What are the key properties of 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide?
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 450.91 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 6092175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).