2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide

C17H15ClN4O5S2 — CID 3530769

IUPAC2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
SMILESCCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1
InChIInChI=1S/C17H15ClN4O5S2/c1-3-21(2)29(26,27)11-5-7-14-15(9-11)28-17(19-14)20-16(23)12-8-10(22(24)25)4-6-13(12)18/h4-9H,3H2,1-2H3,(H,19,20,23)
InChIKeyXSARUNRPLZIHPV-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.75
Rot. Bonds6

About 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide

2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide (PubChem CID 3530769) has the molecular formula C17H15ClN4O5S2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
PubChem CID3530769
Molecular FormulaC17H15ClN4O5S2
Molecular Weight454.92 g/mol
Exact Mass454.02
IUPAC Name2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
SMILESCCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1
InChIInChI=1S/C17H15ClN4O5S2/c1-3-21(2)29(26,27)11-5-7-14-15(9-11)28-17(19-14)20-16(23)12-8-10(22(24)25)4-6-13(12)18/h4-9H,3H2,1-2H3,(H,19,20,23)
InChIKeyXSARUNRPLZIHPV-UHFFFAOYSA-N
XLogP3.75
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 5215417
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 5108895
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-fluorobenzamide
CID 3594581
2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 4106258
5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 3629778
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4120437
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide (CID 3530769) is 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide is CCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide?
The InChIKey is XSARUNRPLZIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S2/c1-3-21(2)29(26,27)11-5-7-14-15(9-11)28-17(19-14)20-16(23)12-8-10(22(24)25)4-6-13(12)18/h4-9H,3H2,1-2H3,(H,19,20,23).
What are the key properties of 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide?
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide has a molecular weight of 454.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 3530769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).