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

C22H23N3O5S — CID 2172924

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O5S/c1-4-29-19-9-5-17(6-10-19)21(26)13-14-23-18-7-11-20(12-8-18)31(27,28)25-22-15(2)16(3)24-30-22/h5-14,23,25H,4H2,1-3H3/b14-13+
InChIKeyFTCXQKGKVBUCMC-BUHFOSPRSA-N
MW441.51 g/mol
LogP4.30
Rot. Bonds9

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2172924) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2172924
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O5S/c1-4-29-19-9-5-17(6-10-19)21(26)13-14-23-18-7-11-20(12-8-18)31(27,28)25-22-15(2)16(3)24-30-22/h5-14,23,25H,4H2,1-3H3/b14-13+
InChIKeyFTCXQKGKVBUCMC-BUHFOSPRSA-N
XLogP4.30
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2172924) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-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-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is CCOc1ccc(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-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is FTCXQKGKVBUCMC-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-29-19-9-5-17(6-10-19)21(26)13-14-23-18-7-11-20(12-8-18)31(27,28)25-22-15(2)16(3)24-30-22/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-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2172924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).