2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide

C17H18BrN3O2S2 — CID 122161397

IUPAC2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)c2ccccc2Br)c2ccsc2)n1
InChIInChI=1S/C17H18BrN3O2S2/c1-12-9-13(2)21(20-12)16(14-7-8-24-11-14)10-19-25(22,23)17-6-4-3-5-15(17)18/h3-9,11,16,19H,10H2,1-2H3
InChIKeyKCOYQKWWRJPNOP-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.89
Rot. Bonds6

About 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide

2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 122161397) has the molecular formula C17H18BrN3O2S2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID122161397
Molecular FormulaC17H18BrN3O2S2
Molecular Weight440.39 g/mol
Exact Mass439.00
IUPAC Name2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)c2ccccc2Br)c2ccsc2)n1
InChIInChI=1S/C17H18BrN3O2S2/c1-12-9-13(2)21(20-12)16(14-7-8-24-11-14)10-19-25(22,23)17-6-4-3-5-15(17)18/h3-9,11,16,19H,10H2,1-2H3
InChIKeyKCOYQKWWRJPNOP-UHFFFAOYSA-N
XLogP3.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]thiophene-2-sulfonamide
CID 122161392
2-bromo-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]benzenesulfonamide
CID 97427133
2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16933326
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 122264781
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
CID 122264826
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-ethylsulfanylbenzamide
CID 126850924
2-bromo-N-(2-ethylbutyl)benzenesulfonamide
CID 84548044
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide
CID 122161369
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 16933225
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 40863927
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 122264793
2-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 3614286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (CID 122161397) is 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is Cc1cc(C)n(C(CNS(=O)(=O)c2ccccc2Br)c2ccsc2)n1.
What is the InChIKey of 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is KCOYQKWWRJPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S2/c1-12-9-13(2)21(20-12)16(14-7-8-24-11-14)10-19-25(22,23)17-6-4-3-5-15(17)18/h3-9,11,16,19H,10H2,1-2H3.
What are the key properties of 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide has a molecular weight of 440.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 122161397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).