2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide

C27H25Cl2F3N2O3S — CID 123467647

IUPAC2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(CC2CCCC2)c(NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H25Cl2F3N2O3S/c28-22-6-3-7-23(29)25(22)26(35)33-21-13-10-19(14-17-4-1-2-5-17)24(15-21)34-38(36,37)16-18-8-11-20(12-9-18)27(30,31)32/h3,6-13,15,17,34H,1-2,4-5,14,16H2,(H,33,35)
InChIKeyWHCGWDPQHMBECP-UHFFFAOYSA-N
MW585.48 g/mol
LogP7.94
Rot. Bonds8

About 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide

2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide (PubChem CID 123467647) has the molecular formula C27H25Cl2F3N2O3S and a molecular weight of 585.48 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide
PubChem CID123467647
Molecular FormulaC27H25Cl2F3N2O3S
Molecular Weight585.48 g/mol
Exact Mass584.09
IUPAC Name2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide
SMILESO=C(Nc1ccc(CC2CCCC2)c(NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H25Cl2F3N2O3S/c28-22-6-3-7-23(29)25(22)26(35)33-21-13-10-19(14-17-4-1-2-5-17)24(15-21)34-38(36,37)16-18-8-11-20(12-9-18)27(30,31)32/h3,6-13,15,17,34H,1-2,4-5,14,16H2,(H,33,35)
InChIKeyWHCGWDPQHMBECP-UHFFFAOYSA-N
XLogP7.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 2730699
(2,6-dichlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 24720417
1-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 18891357
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 26593106
N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
CID 90088421
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118091125
(2R)-N-[3-chloro-4-[[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 142536874
2,6-dichloro-N-[3-chloro-1-(cyclobutylmethyl)indazol-5-yl]benzamide
CID 59010006
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 69424692
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide (CID 123467647) is 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide is O=C(Nc1ccc(CC2CCCC2)c(NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide?
The InChIKey is WHCGWDPQHMBECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O3S/c28-22-6-3-7-23(29)25(22)26(35)33-21-13-10-19(14-17-4-1-2-5-17)24(15-21)34-38(36,37)16-18-8-11-20(12-9-18)27(30,31)32/h3,6-13,15,17,34H,1-2,4-5,14,16H2,(H,33,35).
What are the key properties of 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide?
2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide has a molecular weight of 585.48 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(cyclopentylmethyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]phenyl]benzamide is sourced from PubChem (CID 123467647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).