N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide

C23H29N3O3S2 — CID 3457771

IUPACN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C23H29N3O3S2/c1-4-6-13-26(14-7-5-2)31(28,29)19-11-12-20-21(16-19)30-23(24-20)25-22(27)18-10-8-9-17(3)15-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,27)
InChIKeyCMDCUDRPSMLLGL-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.45
Rot. Bonds10

About N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide (PubChem CID 3457771) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
PubChem CID3457771
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C23H29N3O3S2/c1-4-6-13-26(14-7-5-2)31(28,29)19-11-12-20-21(16-19)30-23(24-20)25-22(27)18-10-8-9-17(3)15-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,27)
InChIKeyCMDCUDRPSMLLGL-UHFFFAOYSA-N
XLogP5.45
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
CID 5075791
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5176556
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4119592
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 3476307
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 4282059
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
5-(diethylsulfamoyl)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983232
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 4575833
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189

Frequently Asked Questions

What is the IUPAC name of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide (CID 3457771) is N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide is CCCCN(CCCC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1.
What is the InChIKey of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide?
The InChIKey is CMDCUDRPSMLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-4-6-13-26(14-7-5-2)31(28,29)19-11-12-20-21(16-19)30-23(24-20)25-22(27)18-10-8-9-17(3)15-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide?
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide has a molecular weight of 459.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3457771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).