N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide

C8H10BrClF3N3O2S — CID 114172631

IUPACN-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H10BrClF3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3
InChIKeyXWISZAAODJPEEI-UHFFFAOYSA-N
MW384.61 g/mol
LogP2.02
Rot. Bonds5

About N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide

N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide (PubChem CID 114172631) has the molecular formula C8H10BrClF3N3O2S and a molecular weight of 384.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
PubChem CID114172631
Molecular FormulaC8H10BrClF3N3O2S
Molecular Weight384.61 g/mol
Exact Mass382.93
IUPAC NameN-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H10BrClF3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3
InChIKeyXWISZAAODJPEEI-UHFFFAOYSA-N
XLogP2.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromoethyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106316010
N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
CID 114172595
N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492915
4-chloro-N-(5-hydroxypentyl)-N,1-dimethylpyrazole-5-sulfonamide
CID 106150868
4-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrazole-5-sulfonamide
CID 106150631
4-chloro-N-(2-chloroethyl)-N-cyclobutyl-1-methylpyrazole-5-sulfonamide
CID 106316187
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 107492994
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 114172317
4-chloro-N-(cyclopropylmethyl)-1-methyl-N-prop-2-ynylpyrazole-5-sulfonamide
CID 106150787
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 106139180
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316226

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide (CID 114172631) is N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
The InChIKey is XWISZAAODJPEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClF3N3O2S/c1-15-7(6(10)4-14-15)19(17,18)16(3-2-9)5-8(11,12)13/h4H,2-3,5H2,1H3.
What are the key properties of N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide?
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide has a molecular weight of 384.61 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 114172631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).