N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide

C26H27ClFN3O3S — CID 5157746

IUPACN-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4cccc(Cl)c4C)c3)CC2C)c1
InChIInChI=1S/C26H27ClFN3O3S/c1-17-6-4-7-20(14-17)31-13-12-30(16-18(31)2)35(33,34)21-10-11-24(28)22(15-21)26(32)29-25-9-5-8-23(27)19(25)3/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,32)
InChIKeyDEDRVBFJHZHZTQ-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.25
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide

N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 5157746) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID5157746
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4cccc(Cl)c4C)c3)CC2C)c1
InChIInChI=1S/C26H27ClFN3O3S/c1-17-6-4-7-20(14-17)31-13-12-30(16-18(31)2)35(33,34)21-10-11-24(28)22(15-21)26(32)29-25-9-5-8-23(27)19(25)3/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,32)
InChIKeyDEDRVBFJHZHZTQ-UHFFFAOYSA-N
XLogP5.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Abt-639
CID 46851313
3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
CID 44160268
4-[(3-Chlorophenyl)sulfamoyl]-~{n}-(Phenylmethyl)-~{n}-Propyl-Benzamide
CID 126970809
N-(2-chlorobenzyl)-2-[methyl(phenylsulfonyl)amino]benzamide
CID 1019165
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2473148
2-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4571173
2-chloro-N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 18565134
2-chloro-6-fluoro-N-[1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl]benzamide
CID 18565141
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 118229977
N-(3-chloro-4-fluorophenyl)-3-(3,3-difluoroazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230077
2,4-dichloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 132191196
2,4-dichloro-N-(3,5-dichloro-4-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132191197

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (CID 5157746) is N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4cccc(Cl)c4C)c3)CC2C)c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is DEDRVBFJHZHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-17-6-4-7-20(14-17)31-13-12-30(16-18(31)2)35(33,34)21-10-11-24(28)22(15-21)26(32)29-25-9-5-8-23(27)19(25)3/h4-11,14-15,18H,12-13,16H2,1-3H3,(H,29,32).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 516.04 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-fluoro-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 5157746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).