5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide

C17H13ClN4O2S2 — CID 166229444

IUPAC5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C17H13ClN4O2S2/c18-14-1-2-15-13(9-14)10-17(25-15)26(23,24)21-16-5-8-22(20-16)11-12-3-6-19-7-4-12/h1-10H,11H2,(H,20,21)
InChIKeyYZHRNTVIOMUVNW-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.00
Rot. Bonds5

About 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 166229444) has the molecular formula C17H13ClN4O2S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID166229444
Molecular FormulaC17H13ClN4O2S2
Molecular Weight404.90 g/mol
Exact Mass404.02
IUPAC Name5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C17H13ClN4O2S2/c18-14-1-2-15-13(9-14)10-17(25-15)26(23,24)21-16-5-8-22(20-16)11-12-3-6-19-7-4-12/h1-10H,11H2,(H,20,21)
InChIKeyYZHRNTVIOMUVNW-UHFFFAOYSA-N
XLogP4.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide (CID 166229444) is 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide is O=S(=O)(Nc1ccn(Cc2ccncc2)n1)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is YZHRNTVIOMUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S2/c18-14-1-2-15-13(9-14)10-17(25-15)26(23,24)21-16-5-8-22(20-16)11-12-3-6-19-7-4-12/h1-10H,11H2,(H,20,21).
What are the key properties of 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide?
5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 404.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 166229444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).