N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

C25H27FN4O3S — CID 4094145

IUPACN-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C25H27FN4O3S/c1-3-19-8-6-7-18(2)24(19)28-25(31)21-17-20(10-11-22(21)26)34(32,33)30-15-13-29(14-16-30)23-9-4-5-12-27-23/h4-12,17H,3,13-16H2,1-2H3,(H,28,31)
InChIKeyRXJDFRNSHHIUQL-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.85
Rot. Bonds6

About N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 4094145) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID4094145
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C25H27FN4O3S/c1-3-19-8-6-7-18(2)24(19)28-25(31)21-17-20(10-11-22(21)26)34(32,33)30-15-13-29(14-16-30)23-9-4-5-12-27-23/h4-12,17H,3,13-16H2,1-2H3,(H,28,31)
InChIKeyRXJDFRNSHHIUQL-UHFFFAOYSA-N
XLogP3.85
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-5-(2-amino-4-oxo-3-phenyl-quinazolin-6-yl)-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 57407079
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
US8569313, Inhibitor 14
CID 59603780
N-(isoquinolin-1-yl)-4-methyl-3-(piperidin-1-ylsulfonyl)benzamide
CID 44446802
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 2347598
3-[ethyl(phenyl)sulfamoyl]-N-(5-methylpyridin-2-yl)benzamide
CID 24816731
5-(tert-butylsulfamoyl)-2-methyl-N-(5-methylpyridin-2-yl)benzamide
CID 16354321
{4-[(dipropylamino)sulfonyl]phenyl}-N-(2-pyridyl)carboxamide
CID 17385730
3-[methyl(phenyl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 2334656
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyridine-3-carboxamide
CID 10275824
2-oxo-N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 16194458

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 4094145) is N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RXJDFRNSHHIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-3-19-8-6-7-18(2)24(19)28-25(31)21-17-20(10-11-22(21)26)34(32,33)30-15-13-29(14-16-30)23-9-4-5-12-27-23/h4-12,17H,3,13-16H2,1-2H3,(H,28,31).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4094145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).