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

C16H13ClN4O5S2 — CID 3629778

IUPAC5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H13ClN4O5S2/c1-20(2)28(25,26)10-4-5-12-14(8-10)27-16(18-12)19-15(22)11-7-9(17)3-6-13(11)21(23)24/h3-8H,1-2H3,(H,18,19,22)
InChIKeySOBZDXDIPGRXSQ-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.36
Rot. Bonds5

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

5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide (PubChem CID 3629778) has the molecular formula C16H13ClN4O5S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
PubChem CID3629778
Molecular FormulaC16H13ClN4O5S2
Molecular Weight440.89 g/mol
Exact Mass440.00
IUPAC Name5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C16H13ClN4O5S2/c1-20(2)28(25,26)10-4-5-12-14(8-10)27-16(18-12)19-15(22)11-7-9(17)3-6-13(11)21(23)24/h3-8H,1-2H3,(H,18,19,22)
InChIKeySOBZDXDIPGRXSQ-UHFFFAOYSA-N
XLogP3.36
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.36
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-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
CID 3530769
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 3660140
2-[(5-chloro-2-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3257929
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
5-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 20932194
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide (CID 3629778) is 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide is CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The InChIKey is SOBZDXDIPGRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S2/c1-20(2)28(25,26)10-4-5-12-14(8-10)27-16(18-12)19-15(22)11-7-9(17)3-6-13(11)21(23)24/h3-8H,1-2H3,(H,18,19,22).
What are the key properties of 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide has a molecular weight of 440.89 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 3629778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).