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

C21H21N3O5S — CID 2299067

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCOc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIInChI=1S/C21H21N3O5S/c1-14-15(2)23-29-21(14)24-30(26,27)19-9-7-17(8-10-19)22-12-11-20(25)16-5-4-6-18(13-16)28-3/h4-13,22,24H,1-3H3/b12-11+
InChIKeyABHBFRWEFQZMLB-VAWYXSNFSA-N
MW427.48 g/mol
LogP3.91
Rot. Bonds8

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2299067) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2299067
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCOc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIInChI=1S/C21H21N3O5S/c1-14-15(2)23-29-21(14)24-30(26,27)19-9-7-17(8-10-19)22-12-11-20(25)16-5-4-6-18(13-16)28-3/h4-13,22,24H,1-3H3/b12-11+
InChIKeyABHBFRWEFQZMLB-VAWYXSNFSA-N
XLogP3.91
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.91
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-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2299067) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is ABHBFRWEFQZMLB-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14-15(2)23-29-21(14)24-30(26,27)19-9-7-17(8-10-19)22-12-11-20(25)16-5-4-6-18(13-16)28-3/h4-13,22,24H,1-3H3/b12-11+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 3.91, 8 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-(3-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2299067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).