2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H31Cl2F3N4O2S — CID 46179207

IUPAC2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H31Cl2F3N4O2S/c1-15-21(16(2)31(4)29-15)32(14-23(26,27)28)35(33,34)22-19(24)12-18(13-20(22)25)7-5-6-17-8-10-30(3)11-9-17/h12-13,17H,5-11,14H2,1-4H3
InChIKeyKUYYPLKQMRSAHE-UHFFFAOYSA-N
MW555.49 g/mol
LogP5.77
Rot. Bonds8

About 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179207) has the molecular formula C23H31Cl2F3N4O2S and a molecular weight of 555.49 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46179207
Molecular FormulaC23H31Cl2F3N4O2S
Molecular Weight555.49 g/mol
Exact Mass554.15
IUPAC Name2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H31Cl2F3N4O2S/c1-15-21(16(2)31(4)29-15)32(14-23(26,27)28)35(33,34)22-19(24)12-18(13-20(22)25)7-5-6-17-8-10-30(3)11-9-17/h12-13,17H,5-11,14H2,1-4H3
InChIKeyKUYYPLKQMRSAHE-UHFFFAOYSA-N
XLogP5.77
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179207) is 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is KUYYPLKQMRSAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2F3N4O2S/c1-15-21(16(2)31(4)29-15)32(14-23(26,27)28)35(33,34)22-19(24)12-18(13-20(22)25)7-5-6-17-8-10-30(3)11-9-17/h12-13,17H,5-11,14H2,1-4H3.
What are the key properties of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 555.49 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).