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

C21H21N3O4S — CID 1224205

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-4-6-17(7-5-14)20(25)12-13-22-18-8-10-19(11-9-18)29(26,27)24-21-15(2)16(3)23-28-21/h4-13,22,24H,1-3H3/b13-12+
InChIKeyKLGTXKRPWFMKHB-OUKQBFOZSA-N
MW411.48 g/mol
LogP4.21
Rot. Bonds7

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 1224205) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID1224205
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-4-6-17(7-5-14)20(25)12-13-22-18-8-10-19(11-9-18)29(26,27)24-21-15(2)16(3)23-28-21/h4-13,22,24H,1-3H3/b13-12+
InChIKeyKLGTXKRPWFMKHB-OUKQBFOZSA-N
XLogP4.21
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 1224205) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-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-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is Cc1ccc(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-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is KLGTXKRPWFMKHB-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-4-6-17(7-5-14)20(25)12-13-22-18-8-10-19(11-9-18)29(26,27)24-21-15(2)16(3)23-28-21/h4-13,22,24H,1-3H3/b13-12+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 4.21, 7 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-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 1224205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).