5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide

C24H28Cl2F3N5OS — CID 167091376

IUPAC5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NSN1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C24H28Cl2F3N5OS/c25-18-2-4-21(32-36-34-11-9-33(10-12-34)15-16-5-7-30-8-6-16)19(14-18)23(35)31-22-3-1-17(13-20(22)26)24(27,28)29/h1-4,13-14,16,30,32H,5-12,15H2,(H,31,35)
InChIKeyNOATVFFSPNVPBS-UHFFFAOYSA-N
MW562.49 g/mol
LogP5.86
Rot. Bonds7

About 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide

5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide (PubChem CID 167091376) has the molecular formula C24H28Cl2F3N5OS and a molecular weight of 562.49 g/mol. Its IUPAC name is 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
PubChem CID167091376
Molecular FormulaC24H28Cl2F3N5OS
Molecular Weight562.49 g/mol
Exact Mass561.13
IUPAC Name5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NSN1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C24H28Cl2F3N5OS/c25-18-2-4-21(32-36-34-11-9-33(10-12-34)15-16-5-7-30-8-6-16)19(14-18)23(35)31-22-3-1-17(13-20(22)26)24(27,28)29/h1-4,13-14,16,30,32H,5-12,15H2,(H,31,35)
InChIKeyNOATVFFSPNVPBS-UHFFFAOYSA-N
XLogP5.86
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175725893
N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
CID 139512712
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(morpholin-4-ylsulfonylamino)benzamide
CID 139521363
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
N-(4-amino-2-chlorophenyl)-5-chloro-2-(2-piperidin-4-ylethoxy)benzamide
CID 77106978
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]sulfonylamino]benzamide
CID 167091133
N-(2,4-dichlorophenyl)-3-piperidin-4-ylpropanamide
CID 62210490
1-(4-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91039946
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3643749
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 120847374
1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167460142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide?
The IUPAC name of 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide (CID 167091376) is 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide.
What is the SMILES notation for 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide?
The canonical SMILES for 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NSN1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide?
The InChIKey is NOATVFFSPNVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F3N5OS/c25-18-2-4-21(32-36-34-11-9-33(10-12-34)15-16-5-7-30-8-6-16)19(14-18)23(35)31-22-3-1-17(13-20(22)26)24(27,28)29/h1-4,13-14,16,30,32H,5-12,15H2,(H,31,35).
What are the key properties of 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide?
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide has a molecular weight of 562.49 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide is sourced from PubChem (CID 167091376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).