N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide

C29H32N6O7S5 — CID 4049160

IUPACN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3S(=O)(=O)Nc3nc4ccc(S(=O)(=O)N(CC)CC)cc4s3)sc2c1
InChIInChI=1S/C29H32N6O7S5/c1-5-34(6-2)46(39,40)19-13-15-22-24(17-19)43-28(30-22)32-27(36)21-11-9-10-12-26(21)45(37,38)33-29-31-23-16-14-20(18-25(23)44-29)47(41,42)35(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,31,33)(H,30,32,36)
InChIKeyLNMCNZUZYSRGPA-UHFFFAOYSA-N
MW736.95 g/mol
LogP5.02
Rot. Bonds13

About N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide (PubChem CID 4049160) has the molecular formula C29H32N6O7S5 and a molecular weight of 736.95 g/mol. Its IUPAC name is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide
PubChem CID4049160
Molecular FormulaC29H32N6O7S5
Molecular Weight736.95 g/mol
Exact Mass736.09
IUPAC NameN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3S(=O)(=O)Nc3nc4ccc(S(=O)(=O)N(CC)CC)cc4s3)sc2c1
InChIInChI=1S/C29H32N6O7S5/c1-5-34(6-2)46(39,40)19-13-15-22-24(17-19)43-28(30-22)32-27(36)21-11-9-10-12-26(21)45(37,38)33-29-31-23-16-14-20(18-25(23)44-29)47(41,42)35(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,31,33)(H,30,32,36)
InChIKeyLNMCNZUZYSRGPA-UHFFFAOYSA-N
XLogP5.02
TPSA175.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-bromo-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5007269
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 4671611
5-(diethylsulfamoyl)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983232
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 5108895
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 4282059
2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 4106258
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5176556
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899

Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide?
The IUPAC name of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide (CID 4049160) is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide.
What is the SMILES notation for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide?
The canonical SMILES for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide is CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3S(=O)(=O)Nc3nc4ccc(S(=O)(=O)N(CC)CC)cc4s3)sc2c1.
What is the InChIKey of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide?
The InChIKey is LNMCNZUZYSRGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O7S5/c1-5-34(6-2)46(39,40)19-13-15-22-24(17-19)43-28(30-22)32-27(36)21-11-9-10-12-26(21)45(37,38)33-29-31-23-16-14-20(18-25(23)44-29)47(41,42)35(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,31,33)(H,30,32,36).
What are the key properties of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide?
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide has a molecular weight of 736.95 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-[[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]sulfamoyl]benzamide is sourced from PubChem (CID 4049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).