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

C16H13ClN4O4S2 — CID 143788108

IUPAC5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(N)ccc3Cl)sc2c1
InChIInChI=1S/C16H13ClN4O4S2/c1-27(24,25)9-3-5-12-13(7-9)26-16(19-12)21-15(23)20-14(22)10-6-8(18)2-4-11(10)17/h2-7H,18H2,1H3,(H2,19,20,21,22,23)
InChIKeyLYFOQEPJAFKTJZ-UHFFFAOYSA-N
MW424.89 g/mol
LogP2.90
Rot. Bonds3

About 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (PubChem CID 143788108) has the molecular formula C16H13ClN4O4S2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
PubChem CID143788108
Molecular FormulaC16H13ClN4O4S2
Molecular Weight424.89 g/mol
Exact Mass424.01
IUPAC Name5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(N)ccc3Cl)sc2c1
InChIInChI=1S/C16H13ClN4O4S2/c1-27(24,25)9-3-5-12-13(7-9)26-16(19-12)21-15(23)20-14(22)10-6-8(18)2-4-11(10)17/h2-7H,18H2,1H3,(H2,19,20,21,22,23)
InChIKeyLYFOQEPJAFKTJZ-UHFFFAOYSA-N
XLogP2.90
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
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-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174605122
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
CID 86632778
2-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42570995
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The IUPAC name of 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (CID 143788108) is 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.
What is the SMILES notation for 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The canonical SMILES for 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(N)ccc3Cl)sc2c1.
What is the InChIKey of 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
The InChIKey is LYFOQEPJAFKTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S2/c1-27(24,25)9-3-5-12-13(7-9)26-16(19-12)21-15(23)20-14(22)10-6-8(18)2-4-11(10)17/h2-7H,18H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide has a molecular weight of 424.89 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is sourced from PubChem (CID 143788108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).