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

C20H18FN3O4S — CID 2295098

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C20H18FN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-9-7-17(8-10-18)22-12-11-19(25)15-3-5-16(21)6-4-15/h3-12,22,24H,1-2H3/b12-11+
InChIKeyYVTROUKQHMBWRO-VAWYXSNFSA-N
MW415.45 g/mol
LogP4.04
Rot. Bonds7

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2295098) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2295098
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C20H18FN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-9-7-17(8-10-18)22-12-11-19(25)15-3-5-16(21)6-4-15/h3-12,22,24H,1-2H3/b12-11+
InChIKeyYVTROUKQHMBWRO-VAWYXSNFSA-N
XLogP4.04
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.04
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-isoxazol-5-ylsulfamoyl)-phenyl]-isobutyramide
CID 678193
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2344397
N-(3,4-Dimethyl-5-isoxazolyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenesulfonamide
CID 613860
4''-Isobutyl-2''-propylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10599293
2''-Dimethylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10619232
4''-Isopropylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10667808
4''-Dimethylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10690608
4''-Isobutyl-2''-methylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10740469
2''-Formylamino-4''-isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10741144
2''-Ethylamino-4''-isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10741151
4''-Isobutyl-2''-isopropylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10741834
3''-Dimethylamino-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10761748

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2295098) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-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-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is YVTROUKQHMBWRO-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-9-7-17(8-10-18)22-12-11-19(25)15-3-5-16(21)6-4-15/h3-12,22,24H,1-2H3/b12-11+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 4.04, 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-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2295098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).