4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide

C9H16ClN3O3S — CID 114150470

IUPAC4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C9H16ClN3O3S/c1-9(2,6-14)5-12-17(15,16)8-7(10)4-11-13(8)3/h4,12,14H,5-6H2,1-3H3
InChIKeyBDCBXMMLLCPPNT-UHFFFAOYSA-N
MW281.76 g/mol
LogP0.37
Rot. Bonds5

About 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide

4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide (PubChem CID 114150470) has the molecular formula C9H16ClN3O3S and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
PubChem CID114150470
Molecular FormulaC9H16ClN3O3S
Molecular Weight281.76 g/mol
Exact Mass281.06
IUPAC Name4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C9H16ClN3O3S/c1-9(2,6-14)5-12-17(15,16)8-7(10)4-11-13(8)3/h4,12,14H,5-6H2,1-3H3
InChIKeyBDCBXMMLLCPPNT-UHFFFAOYSA-N
XLogP0.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(5-chloro-2,2-dimethylpentyl)-1-methylpyrazole-5-sulfonamide
CID 114172640
4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrazole-5-sulfonamide
CID 106150783
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
4-chloro-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
4-chloro-N-[(4-hydroxyphenyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150671
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
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
CID 114172625
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067
4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide (CID 114150470) is 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCC(C)(C)CO.
What is the InChIKey of 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide?
The InChIKey is BDCBXMMLLCPPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3S/c1-9(2,6-14)5-12-17(15,16)8-7(10)4-11-13(8)3/h4,12,14H,5-6H2,1-3H3.
What are the key properties of 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide?
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide has a molecular weight of 281.76 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 114150470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).