4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride

C20H29Cl2F3N2O2S — CID 69421191

IUPAC4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)C2CCC(N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl.Cl
InChIInChI=1S/C20H28ClF3N2O2S.ClH/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24;/h10-11,15-17H,4-9,12H2,1-3H3;1H
InChIKeyKDRBCOWMKIIDPI-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.19
Rot. Bonds4

About 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride

4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride (PubChem CID 69421191) has the molecular formula C20H29Cl2F3N2O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride
PubChem CID69421191
Molecular FormulaC20H29Cl2F3N2O2S
Molecular Weight489.43 g/mol
Exact Mass488.13
IUPAC Name4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)C2CCC(N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl.Cl
InChIInChI=1S/C20H28ClF3N2O2S.ClH/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24;/h10-11,15-17H,4-9,12H2,1-3H3;1H
InChIKeyKDRBCOWMKIIDPI-UHFFFAOYSA-N
XLogP5.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride (CID 69421191) is 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)N(C)C2CCC(N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl.Cl.
What is the InChIKey of 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride?
The InChIKey is KDRBCOWMKIIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF3N2O2S.ClH/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24;/h10-11,15-17H,4-9,12H2,1-3H3;1H.
What are the key properties of 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride?
4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride has a molecular weight of 489.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,2,5-trimethyl-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 69421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).