4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide

C9H14Cl3N3O2S — CID 114172635

IUPAC4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide
SMILESCCC(CCl)(CCl)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14Cl3N3O2S/c1-3-9(5-10,6-11)14-18(16,17)8-7(12)4-13-15(8)2/h4,14H,3,5-6H2,1-2H3
InChIKeyVKYCSZVKANVUOR-UHFFFAOYSA-N
MW334.66 g/mol
LogP1.98
Rot. Bonds6

About 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide

4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide (PubChem CID 114172635) has the molecular formula C9H14Cl3N3O2S and a molecular weight of 334.66 g/mol. Its IUPAC name is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide
PubChem CID114172635
Molecular FormulaC9H14Cl3N3O2S
Molecular Weight334.66 g/mol
Exact Mass332.99
IUPAC Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide
SMILESCCC(CCl)(CCl)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14Cl3N3O2S/c1-3-9(5-10,6-11)14-18(16,17)8-7(12)4-13-15(8)2/h4,14H,3,5-6H2,1-2H3
InChIKeyVKYCSZVKANVUOR-UHFFFAOYSA-N
XLogP1.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 51.98
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

4-Chloro-1-methyl-1H-pyrazole-5-sulfonyl chloride
CID 50896671
4-chloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-methylpyrazole-5-sulfonamide
CID 106316216
4-chloro-N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172632
N-(3-amino-2,2-difluoropropyl)-4-chloro-1-methylpyrazole-5-sulfonamide;hydrochloride
CID 121606727
4-chloro-1-methyl-1H-pyrazole-3-sulfonamide
CID 13474467
4-Chloro-1-propan-2-ylpyrazole-3-sulfonamide
CID 146618880
N-tert-butyl-3-chloro-1-methylpyrazole-4-sulfonamide
CID 13630090
4-(Chloromethyl)-1-methylpyrazole-5-sulfonamide
CID 14049167
4-chloro-1-isobutyl-1H-pyrazole-5-sulfonyl chloride
CID 50896589
4-chloro-1-propyl-1H-pyrazole-5-sulfonyl chloride
CID 50896595
1-sec-butyl-4-chloro-1H-pyrazole-5-sulfonyl chloride
CID 50896596
N-(1-chloro-2-methylbutan-2-yl)-1-methylpyrazole-4-sulfonamide
CID 65032715

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide (CID 114172635) is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide is CCC(CCl)(CCl)NS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide?
The InChIKey is VKYCSZVKANVUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl3N3O2S/c1-3-9(5-10,6-11)14-18(16,17)8-7(12)4-13-15(8)2/h4,14H,3,5-6H2,1-2H3.
What are the key properties of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide?
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide has a molecular weight of 334.66 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 114172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).