5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide

C18H20BrN3O2S2 — CID 29092270

IUPAC5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O2S2/c1-2-22-16(10-12-20-22)14-21(13-11-15-6-4-3-5-7-15)26(23,24)18-9-8-17(19)25-18/h3-10,12H,2,11,13-14H2,1H3
InChIKeyYNRLJRWCCKPJQL-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.16
Rot. Bonds8

About 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide

5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide (PubChem CID 29092270) has the molecular formula C18H20BrN3O2S2 and a molecular weight of 454.42 g/mol. Its IUPAC name is 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide
PubChem CID29092270
Molecular FormulaC18H20BrN3O2S2
Molecular Weight454.42 g/mol
Exact Mass453.02
IUPAC Name5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O2S2/c1-2-22-16(10-12-20-22)14-21(13-11-15-6-4-3-5-7-15)26(23,24)18-9-8-17(19)25-18/h3-10,12H,2,11,13-14H2,1H3
InChIKeyYNRLJRWCCKPJQL-UHFFFAOYSA-N
XLogP4.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide (CID 29092270) is 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide is CCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The InChIKey is YNRLJRWCCKPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S2/c1-2-22-16(10-12-20-22)14-21(13-11-15-6-4-3-5-7-15)26(23,24)18-9-8-17(19)25-18/h3-10,12H,2,11,13-14H2,1H3.
What are the key properties of 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide has a molecular weight of 454.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 29092270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).