2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

C17H14ClN3O6S3 — CID 25261062

IUPAC2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(Cl)c1
InChIInChI=1S/C17H14ClN3O6S3/c1-29(24,25)9-3-5-11(12(18)7-9)15(22)20-16(23)21-17-19-13-6-4-10(30(2,26)27)8-14(13)28-17/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyUAGITQBWRTWHKK-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.72
Rot. Bonds4

About 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (PubChem CID 25261062) has the molecular formula C17H14ClN3O6S3 and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
PubChem CID25261062
Molecular FormulaC17H14ClN3O6S3
Molecular Weight487.97 g/mol
Exact Mass486.97
IUPAC Name2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(Cl)c1
InChIInChI=1S/C17H14ClN3O6S3/c1-29(24,25)9-3-5-11(12(18)7-9)15(22)20-16(23)21-17-19-13-6-4-10(30(2,26)27)8-14(13)28-17/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyUAGITQBWRTWHKK-UHFFFAOYSA-N
XLogP2.72
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
CID 86632778
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2-chloro-N-[[6-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422651
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The IUPAC name of 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (CID 25261062) is 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The canonical SMILES for 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The InChIKey is UAGITQBWRTWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6S3/c1-29(24,25)9-3-5-11(12(18)7-9)15(22)20-16(23)21-17-19-13-6-4-10(30(2,26)27)8-14(13)28-17/h3-8H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide has a molecular weight of 487.97 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is sourced from PubChem (CID 25261062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).