3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide

C20H18BrN3O4S — CID 1012163

IUPAC3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc2)c1C
InChIInChI=1S/C20H18BrN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-10-8-17(9-11-18)22-19(25)12-5-15-3-6-16(21)7-4-15/h3-12,24H,1-2H3,(H,22,25)
InChIKeyDEISKWRUVWQTIF-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.51
Rot. Bonds6

About 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide

3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1012163) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1012163
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc2)c1C
InChIInChI=1S/C20H18BrN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-10-8-17(9-11-18)22-19(25)12-5-15-3-6-16(21)7-4-15/h3-12,24H,1-2H3,(H,22,25)
InChIKeyDEISKWRUVWQTIF-UHFFFAOYSA-N
XLogP4.51
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]benzamide
CID 1184444
ethyl N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamate
CID 841728
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-ethylbutanamide
CID 3456725
2-N,6-N-bis[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4119855
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-ethylbenzamide
CID 19225858
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 25048651

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1012163) is 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide is Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(Br)cc3)cc2)c1C.
What is the InChIKey of 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is DEISKWRUVWQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-10-8-17(9-11-18)22-19(25)12-5-15-3-6-16(21)7-4-15/h3-12,24H,1-2H3,(H,22,25).
What are the key properties of 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide?
3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 476.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1012163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).