N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide

C9H15BrClN3O2S — CID 106316126

IUPACN-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H15BrClN3O2S/c1-6(10)4-7(2)13-17(15,16)9-8(11)5-12-14(9)3/h5-7,13H,4H2,1-3H3
InChIKeyGBSAHVKHRBKNGC-UHFFFAOYSA-N
MW344.66 g/mol
LogP1.91
Rot. Bonds5

About N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide

N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide (PubChem CID 106316126) has the molecular formula C9H15BrClN3O2S and a molecular weight of 344.66 g/mol. Its IUPAC name is N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
PubChem CID106316126
Molecular FormulaC9H15BrClN3O2S
Molecular Weight344.66 g/mol
Exact Mass342.98
IUPAC NameN-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(Br)CC(C)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H15BrClN3O2S/c1-6(10)4-7(2)13-17(15,16)9-8(11)5-12-14(9)3/h5-7,13H,4H2,1-3H3
InChIKeyGBSAHVKHRBKNGC-UHFFFAOYSA-N
XLogP1.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 51.91
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-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139021
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316226
N-[3-(bromomethyl)pentan-3-yl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316050
N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313729
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
N-[2-(2-bromoethyl)pentyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114172636
(2R)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106139080

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide (CID 106316126) is N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide is CC(Br)CC(C)NS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide?
The InChIKey is GBSAHVKHRBKNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrClN3O2S/c1-6(10)4-7(2)13-17(15,16)9-8(11)5-12-14(9)3/h5-7,13H,4H2,1-3H3.
What are the key properties of N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide?
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide has a molecular weight of 344.66 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106316126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).