4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide

C14H9ClN6O2S3 — CID 18709399

IUPAC4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nnnc2Sc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C14H9ClN6O2S3/c15-10-2-1-3-11-12(10)17-14(24-11)25-13-18-19-20-21(13)8-4-6-9(7-5-8)26(16,22)23/h1-7H,(H2,16,22,23)
InChIKeyJTEHTECORATDKH-UHFFFAOYSA-N
MW424.92 g/mol
LogP2.72
Rot. Bonds4

About 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide

4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide (PubChem CID 18709399) has the molecular formula C14H9ClN6O2S3 and a molecular weight of 424.92 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide
PubChem CID18709399
Molecular FormulaC14H9ClN6O2S3
Molecular Weight424.92 g/mol
Exact Mass423.96
IUPAC Name4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nnnc2Sc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C14H9ClN6O2S3/c15-10-2-1-3-11-12(10)17-14(24-11)25-13-18-19-20-21(13)8-4-6-9(7-5-8)26(16,22)23/h1-7H,(H2,16,22,23)
InChIKeyJTEHTECORATDKH-UHFFFAOYSA-N
XLogP2.72
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide (CID 18709399) is 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nnnc2Sc2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide?
The InChIKey is JTEHTECORATDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O2S3/c15-10-2-1-3-11-12(10)17-14(24-11)25-13-18-19-20-21(13)8-4-6-9(7-5-8)26(16,22)23/h1-7H,(H2,16,22,23).
What are the key properties of 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide?
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide has a molecular weight of 424.92 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 18709399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).