4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide

C12H21ClN4O2S — CID 106315562

IUPAC4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1NCCCC1(C)C
InChIInChI=1S/C12H21ClN4O2S/c1-12(2)5-4-6-14-10(12)8-16-20(18,19)11-9(13)7-15-17(11)3/h7,10,14,16H,4-6,8H2,1-3H3
InChIKeyXYOUBYWSDSQRFA-UHFFFAOYSA-N
MW320.85 g/mol
LogP1.13
Rot. Bonds4

About 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide

4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide (PubChem CID 106315562) has the molecular formula C12H21ClN4O2S and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide
PubChem CID106315562
Molecular FormulaC12H21ClN4O2S
Molecular Weight320.85 g/mol
Exact Mass320.11
IUPAC Name4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1NCCCC1(C)C
InChIInChI=1S/C12H21ClN4O2S/c1-12(2)5-4-6-14-10(12)8-16-20(18,19)11-9(13)7-15-17(11)3/h7,10,14,16H,4-6,8H2,1-3H3
InChIKeyXYOUBYWSDSQRFA-UHFFFAOYSA-N
XLogP1.13
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,3-dimethylpiperidin-2-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide;hydrochloride
CID 120666378
4-chloro-1-methyl-N-(2-pyrrolidin-2-ylethyl)pyrazole-5-sulfonamide
CID 106315491
4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315973
4-chloro-N-[(2-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150733
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
4-chloro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106314920
2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 106314134
2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 106314133
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 120714107
N-[4-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]phenyl]acetamide
CID 120666406
N-[(3,3-dimethylpiperidin-2-yl)methyl]pyrrolidine-1-sulfonamide
CID 114083940
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide (CID 106315562) is 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCC1NCCCC1(C)C.
What is the InChIKey of 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide?
The InChIKey is XYOUBYWSDSQRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2S/c1-12(2)5-4-6-14-10(12)8-16-20(18,19)11-9(13)7-15-17(11)3/h7,10,14,16H,4-6,8H2,1-3H3.
What are the key properties of 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide?
4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide has a molecular weight of 320.85 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106315562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).