4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride

C16H22Cl3F3N2O2S2 — CID 10128317

IUPAC4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN([C@@H]1CC[C@H](N2CCC(C(F)(F)F)CC2)C1)S(=O)(=O)c1cc(Cl)c(Cl)s1.Cl
InChIInChI=1S/C16H21Cl2F3N2O2S2.ClH/c1-22(27(24,25)14-9-13(17)15(18)26-14)11-2-3-12(8-11)23-6-4-10(5-7-23)16(19,20)21;/h9-12H,2-8H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyAGVVHHYZINUPAC-LYCTWNKOSA-N
MW501.85 g/mol
LogP5.29
Rot. Bonds4

About 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride

4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 10128317) has the molecular formula C16H22Cl3F3N2O2S2 and a molecular weight of 501.85 g/mol. Its IUPAC name is 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID10128317
Molecular FormulaC16H22Cl3F3N2O2S2
Molecular Weight501.85 g/mol
Exact Mass500.01
IUPAC Name4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN([C@@H]1CC[C@H](N2CCC(C(F)(F)F)CC2)C1)S(=O)(=O)c1cc(Cl)c(Cl)s1.Cl
InChIInChI=1S/C16H21Cl2F3N2O2S2.ClH/c1-22(27(24,25)14-9-13(17)15(18)26-14)11-2-3-12(8-11)23-6-4-10(5-7-23)16(19,20)21;/h9-12H,2-8H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyAGVVHHYZINUPAC-LYCTWNKOSA-N
XLogP5.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride (CID 10128317) is 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride is CN([C@@H]1CC[C@H](N2CCC(C(F)(F)F)CC2)C1)S(=O)(=O)c1cc(Cl)c(Cl)s1.Cl.
What is the InChIKey of 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is AGVVHHYZINUPAC-LYCTWNKOSA-N. The full InChI is InChI=1S/C16H21Cl2F3N2O2S2.ClH/c1-22(27(24,25)14-9-13(17)15(18)26-14)11-2-3-12(8-11)23-6-4-10(5-7-23)16(19,20)21;/h9-12H,2-8H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 501.85 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-methyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 10128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).