4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide

C17H14ClN3O5S2 — CID 122181672

IUPAC4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H14ClN3O5S2/c1-28(25,26)20-16(23)10-2-5-12(6-3-10)19-15(22)9-21-13-8-11(18)4-7-14(13)27-17(21)24/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUBSSUXIQWAFWFZ-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.04
Rot. Bonds5

About 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide

4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide (PubChem CID 122181672) has the molecular formula C17H14ClN3O5S2 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide
PubChem CID122181672
Molecular FormulaC17H14ClN3O5S2
Molecular Weight439.90 g/mol
Exact Mass439.01
IUPAC Name4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H14ClN3O5S2/c1-28(25,26)20-16(23)10-2-5-12(6-3-10)19-15(22)9-21-13-8-11(18)4-7-14(13)27-17(21)24/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUBSSUXIQWAFWFZ-UHFFFAOYSA-N
XLogP2.04
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide (CID 122181672) is 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide?
The InChIKey is UBSSUXIQWAFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S2/c1-28(25,26)20-16(23)10-2-5-12(6-3-10)19-15(22)9-21-13-8-11(18)4-7-14(13)27-17(21)24/h2-8H,9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide?
4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide has a molecular weight of 439.90 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-N-methylsulfonylbenzamide is sourced from PubChem (CID 122181672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).