N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide

C10H18ClN3O2S — CID 106146059

IUPACN-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)CCCl)cn1
InChIInChI=1S/C10H18ClN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3
InChIKeyWVVBXUDPBOGZSH-UHFFFAOYSA-N
MW279.79 g/mol
LogP1.35
Rot. Bonds6

About N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide

N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide (PubChem CID 106146059) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
PubChem CID106146059
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(C)(C)CCCl)cn1
InChIInChI=1S/C10H18ClN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3
InChIKeyWVVBXUDPBOGZSH-UHFFFAOYSA-N
XLogP1.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-propyl-1H-pyrazole-4-sulfonamide
CID 43258985
Butyl[(1-ethylpyrazol-4-yl)sulfonyl]amine
CID 6466889
1-(3-chloropropyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 65753365
1-(3-chloropropyl)-N-ethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 65754132
1-(3-chloropropyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 65754523
1-(3-chloropropyl)-N-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 65755600
1-(3-chloropropyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-sulfonamide
CID 65757396
1-(3-chloropropyl)-N-(2,2-difluoroethyl)-N-methylpyrazole-4-sulfonamide
CID 113503231
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide;hydrochloride
CID 120712223
[3-Methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778095
[3-Methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine
CID 120778096
[1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120778098

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide (CID 106146059) is N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC(C)(C)CCCl)cn1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is WVVBXUDPBOGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-10(2,4-5-11)8-13-17(15,16)9-6-12-14(3)7-9/h6-7,13H,4-5,8H2,1-3H3.
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide?
N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 279.79 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 106146059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).