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

C9H14Br2ClN3O2S — CID 106316226

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14Br2ClN3O2S/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
InChIKeyJMGDTDOULDPSPC-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.29
Rot. Bonds6

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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide (PubChem CID 106316226) has the molecular formula C9H14Br2ClN3O2S and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
PubChem CID106316226
Molecular FormulaC9H14Br2ClN3O2S
Molecular Weight423.56 g/mol
Exact Mass420.89
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H14Br2ClN3O2S/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
InChIKeyJMGDTDOULDPSPC-UHFFFAOYSA-N
XLogP2.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.29
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

N-[3-(bromomethyl)pentan-3-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316050
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 114172635
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316126
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
N-[2-(2-bromoethyl)pentyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114172636
4-chloro-N-(5-chloro-2,2-dimethylpentyl)-1-methylpyrazole-5-sulfonamide
CID 114172640
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067
4-chloro-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
N-(2-bromoethyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106316010

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide (CID 106316226) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The InChIKey is JMGDTDOULDPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2ClN3O2S/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 N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide has a molecular weight of 423.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106316226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).