N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C22H23N3O4S — CID 12005484

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-4-17-5-7-18(8-6-17)21(26)13-14-23-19-9-11-20(12-10-19)30(27,28)25-22-15(2)16(3)24-29-22/h5-14,23,25H,4H2,1-3H3/b14-13+
InChIKeyUXDAOVPXEVJGSK-BUHFOSPRSA-N
MW425.51 g/mol
LogP4.46
Rot. Bonds8

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 12005484) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID12005484
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-4-17-5-7-18(8-6-17)21(26)13-14-23-19-9-11-20(12-10-19)30(27,28)25-22-15(2)16(3)24-29-22/h5-14,23,25H,4H2,1-3H3/b14-13+
InChIKeyUXDAOVPXEVJGSK-BUHFOSPRSA-N
XLogP4.46
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 19225858
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-ethylphenoxy)propanamide
CID 108795812
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydroxybenzenesulfonamide
CID 10015852
4-(diethylphosphorylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 134087514
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 4136730
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1012163

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 12005484) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is UXDAOVPXEVJGSK-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-17-5-7-18(8-6-17)21(26)13-14-23-19-9-11-20(12-10-19)30(27,28)25-22-15(2)16(3)24-29-22/h5-14,23,25H,4H2,1-3H3/b14-13+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 12005484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).