N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

C27H29N3O4S2 — CID 41110277

IUPACN-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)sc2c1
InChIInChI=1S/C27H29N3O4S2/c1-4-29(5-2)36(32,33)23-15-12-21(13-16-23)26(31)30(19-20-10-8-7-9-11-20)27-28-24-17-14-22(34-6-3)18-25(24)35-27/h7-18H,4-6,19H2,1-3H3
InChIKeyLXTLSVVJJOAVHA-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.57
Rot. Bonds10

About N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41110277) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID41110277
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC NameN-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)sc2c1
InChIInChI=1S/C27H29N3O4S2/c1-4-29(5-2)36(32,33)23-15-12-21(13-16-23)26(31)30(19-20-10-8-7-9-11-20)27-28-24-17-14-22(34-6-3)18-25(24)35-27/h7-18H,4-6,19H2,1-3H3
InChIKeyLXTLSVVJJOAVHA-UHFFFAOYSA-N
XLogP5.57
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110417
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959354
4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965845
4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987937
N-benzyl-3,4,5-triethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110314
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43959360
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44925293
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110309
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40982975
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 41110277) is N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)sc2c1.
What is the InChIKey of N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is LXTLSVVJJOAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-4-29(5-2)36(32,33)23-15-12-21(13-16-23)26(31)30(19-20-10-8-7-9-11-20)27-28-24-17-14-22(34-6-3)18-25(24)35-27/h7-18H,4-6,19H2,1-3H3.
What are the key properties of N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 523.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41110277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).