N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine

C18H25ClN4O2S — CID 118027523

IUPACN-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(N(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-13-18(14(2)22(4)20-13)26(24,25)23-11-9-17(10-12-23)21(3)16-7-5-15(19)6-8-16/h5-8,17H,9-12H2,1-4H3
InChIKeyKBAAZVHDLADJSE-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.98
Rot. Bonds4

About N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine

N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine (PubChem CID 118027523) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
PubChem CID118027523
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC NameN-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(N(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-13-18(14(2)22(4)20-13)26(24,25)23-11-9-17(10-12-23)21(3)16-7-5-15(19)6-8-16/h5-8,17H,9-12H2,1-4H3
InChIKeyKBAAZVHDLADJSE-UHFFFAOYSA-N
XLogP2.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86580704
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CID 86580707
CID 86580707
CID 3241284
CID 3241284
CID 6465421
CID 6465421
CID 16027729
CID 16027729
CID 72550225
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CID 72550227
CID 72550227
CID 72550668
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CID 86704304

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine (CID 118027523) is N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine?
The InChIKey is KBAAZVHDLADJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-13-18(14(2)22(4)20-13)26(24,25)23-11-9-17(10-12-23)21(3)16-7-5-15(19)6-8-16/h5-8,17H,9-12H2,1-4H3.
What are the key properties of N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine?
N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine has a molecular weight of 396.94 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 118027523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).