4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C27H24ClF3N4O3S2 — CID 70221462

IUPAC4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCc1c(C(F)(F)F)nc2ccccc2c1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C27H24ClF3N4O3S2/c1-17-24(21-4-2-3-5-22(21)33-25(17)27(29,30)31)34-12-14-35(15-13-34)40(37,38)23-11-10-20(39-23)16-32-26(36)18-6-8-19(28)9-7-18/h2-11H,12-16H2,1H3,(H,32,36)
InChIKeyLDSMWNUHBRCJHM-UHFFFAOYSA-N
MW609.10 g/mol
LogP5.72
Rot. Bonds6

About 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 70221462) has the molecular formula C27H24ClF3N4O3S2 and a molecular weight of 609.10 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID70221462
Molecular FormulaC27H24ClF3N4O3S2
Molecular Weight609.10 g/mol
Exact Mass608.09
IUPAC Name4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCc1c(C(F)(F)F)nc2ccccc2c1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C27H24ClF3N4O3S2/c1-17-24(21-4-2-3-5-22(21)33-25(17)27(29,30)31)34-12-14-35(15-13-34)40(37,38)23-11-10-20(39-23)16-32-26(36)18-6-8-19(28)9-7-18/h2-11H,12-16H2,1H3,(H,32,36)
InChIKeyLDSMWNUHBRCJHM-UHFFFAOYSA-N
XLogP5.72
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[[5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659190
4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 139946128
N-[[5-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 152529035
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443958
N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 57443944
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659307
1-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid;3-[1-[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylpiperidin-4-yl]benzotriazole-5-carboxylic acid
CID 87757930

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 70221462) is 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is Cc1c(C(F)(F)F)nc2ccccc2c1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is LDSMWNUHBRCJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3S2/c1-17-24(21-4-2-3-5-22(21)33-25(17)27(29,30)31)34-12-14-35(15-13-34)40(37,38)23-11-10-20(39-23)16-32-26(36)18-6-8-19(28)9-7-18/h2-11H,12-16H2,1H3,(H,32,36).
What are the key properties of 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 609.10 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[3-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 70221462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).