4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide

C22H25ClN4O5S2 — CID 5130406

IUPAC4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H25ClN4O5S2/c1-3-5-11-26(12-6-4-2)34(31,32)16-8-10-18-20(14-16)33-22(24-18)25-21(28)15-7-9-17(23)19(13-15)27(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,25,28)
InChIKeyBOPXIYGKXVUTDH-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.70
Rot. Bonds11

About 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide

4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide (PubChem CID 5130406) has the molecular formula C22H25ClN4O5S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
PubChem CID5130406
Molecular FormulaC22H25ClN4O5S2
Molecular Weight525.05 g/mol
Exact Mass524.10
IUPAC Name4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H25ClN4O5S2/c1-3-5-11-26(12-6-4-2)34(31,32)16-8-10-18-20(14-16)33-22(24-18)25-21(28)15-7-9-17(23)19(13-15)27(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,25,28)
InChIKeyBOPXIYGKXVUTDH-UHFFFAOYSA-N
XLogP5.70
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.70
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

2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 4106258
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 3457771
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
CID 5075791
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4119592
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 5215417
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5176556
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide (CID 5130406) is 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide is CCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
The InChIKey is BOPXIYGKXVUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S2/c1-3-5-11-26(12-6-4-2)34(31,32)16-8-10-18-20(14-16)33-22(24-18)25-21(28)15-7-9-17(23)19(13-15)27(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,25,28).
What are the key properties of 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide?
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide has a molecular weight of 525.05 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 5130406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).