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

C22H32Cl2N4O2S — CID 58561285

IUPAC2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)27(4)25-15)28(5)31(29,30)22-19(23)13-18(14-20(22)24)8-6-7-17-9-11-26(3)12-10-17/h13-14,17H,6-12H2,1-5H3
InChIKeyLFUKSJMPHXRAHE-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.83
Rot. Bonds7

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

2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561285) has the molecular formula C22H32Cl2N4O2S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561285
Molecular FormulaC22H32Cl2N4O2S
Molecular Weight487.50 g/mol
Exact Mass486.16
IUPAC Name2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)27(4)25-15)28(5)31(29,30)22-19(23)13-18(14-20(22)24)8-6-7-17-9-11-26(3)12-10-17/h13-14,17H,6-12H2,1-5H3
InChIKeyLFUKSJMPHXRAHE-UHFFFAOYSA-N
XLogP4.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561285) is 2,6-dichloro-N-methyl-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-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is LFUKSJMPHXRAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O2S/c1-15-21(16(2)27(4)25-15)28(5)31(29,30)22-19(23)13-18(14-20(22)24)8-6-7-17-9-11-26(3)12-10-17/h13-14,17H,6-12H2,1-5H3.
What are the key properties of 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).