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

C22H30Cl2F2N4O2S — CID 58561169

IUPAC2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16/h12-13,16,22H,5-11H2,1-4H3
InChIKeyHLJCVRXGZMOFDS-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.43
Rot. Bonds8

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

2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561169) has the molecular formula C22H30Cl2F2N4O2S and a molecular weight of 523.48 g/mol. Its IUPAC name is 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561169
Molecular FormulaC22H30Cl2F2N4O2S
Molecular Weight523.48 g/mol
Exact Mass522.14
IUPAC Name2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16/h12-13,16,22H,5-11H2,1-4H3
InChIKeyHLJCVRXGZMOFDS-UHFFFAOYSA-N
XLogP5.43
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561169) is 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is HLJCVRXGZMOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2F2N4O2S/c1-14-20(15(2)29(4)27-14)30(22(25)26)33(31,32)21-18(23)12-17(13-19(21)24)7-5-6-16-8-10-28(3)11-9-16/h12-13,16,22H,5-11H2,1-4H3.
What are the key properties of 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 523.48 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).