4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide

C24H21N3O5S — CID 4162100

IUPAC4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC=C(C=O)c1nc2ccccc2o1
InChIInChI=1S/C24H21N3O5S/c1-16-7-9-18(10-8-16)27-33(29,30)19-11-12-20(23(13-19)31-2)25-14-17(15-28)24-26-21-5-3-4-6-22(21)32-24/h3-15,25,27H,1-2H3
InChIKeyWEKQBSLGMXVGDI-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.60
Rot. Bonds8

About 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide

4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 4162100) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide
PubChem CID4162100
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC=C(C=O)c1nc2ccccc2o1
InChIInChI=1S/C24H21N3O5S/c1-16-7-9-18(10-8-16)27-33(29,30)19-11-12-20(23(13-19)31-2)25-14-17(15-28)24-26-21-5-3-4-6-22(21)32-24/h3-15,25,27H,1-2H3
InChIKeyWEKQBSLGMXVGDI-UHFFFAOYSA-N
XLogP4.60
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 4126791
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 4186655
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
N-[3-[[(Z)-2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 1221509
2-(1,3-benzoxazol-2-yl)-3-[(4-bromonaphthalen-1-yl)amino]prop-2-enal
CID 4148446
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide (CID 4162100) is 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1NC=C(C=O)c1nc2ccccc2o1.
What is the InChIKey of 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is WEKQBSLGMXVGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-16-7-9-18(10-8-16)27-33(29,30)19-11-12-20(23(13-19)31-2)25-14-17(15-28)24-26-21-5-3-4-6-22(21)32-24/h3-15,25,27H,1-2H3.
What are the key properties of 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide?
4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 4162100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).