(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

C21H18ClFN4O3S — CID 1291564

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1
InChIInChI=1S/C21H18ClFN4O3S/c1-13-12-20(25-14(2)24-13)27-31(29,30)16-8-6-15(7-9-16)26-21(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b11-10+
InChIKeyHSVSROQDWSFDCX-ZHACJKMWSA-N
MW460.92 g/mol
LogP4.34
Rot. Bonds6

About (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1291564) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1291564
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1
InChIInChI=1S/C21H18ClFN4O3S/c1-13-12-20(25-14(2)24-13)27-31(29,30)16-8-6-15(7-9-16)26-21(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b11-10+
InChIKeyHSVSROQDWSFDCX-ZHACJKMWSA-N
XLogP4.34
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.34
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-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4110930
(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6261465
3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1317013
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 6176689
1-(2-chlorophenyl)-3-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 4803264
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-propoxyphenyl)prop-2-enamide
CID 4089233
3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 2792103
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1291564) is (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is HSVSROQDWSFDCX-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c1-13-12-20(25-14(2)24-13)27-31(29,30)16-8-6-15(7-9-16)26-21(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b11-10+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 460.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1291564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).