N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide

C25H25N3O5S2 — CID 41115361

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12
InChIInChI=1S/C25H25N3O5S2/c1-27(2)35(30,31)19-12-10-18(11-13-19)24(29)28(16-17-8-6-5-7-9-17)25-26-22-20(32-3)14-15-21(33-4)23(22)34-25/h5-15H,16H2,1-4H3
InChIKeyUVPLSGAMQMQXTD-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.41
Rot. Bonds8

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide (PubChem CID 41115361) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
PubChem CID41115361
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12
InChIInChI=1S/C25H25N3O5S2/c1-27(2)35(30,31)19-12-10-18(11-13-19)24(29)28(16-17-8-6-5-7-9-17)25-26-22-20(32-3)14-15-21(33-4)23(22)34-25/h5-15H,16H2,1-4H3
InChIKeyUVPLSGAMQMQXTD-UHFFFAOYSA-N
XLogP4.41
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41364399
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966432
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421
4-[benzyl(ethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966404
4-[butyl(methyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966435
4-(diethylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988146
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993579
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346477
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
CID 18581973
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(dipropylsulfamoyl)benzamide
CID 43959152

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide (CID 41115361) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide?
The InChIKey is UVPLSGAMQMQXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-27(2)35(30,31)19-12-10-18(11-13-19)24(29)28(16-17-8-6-5-7-9-17)25-26-22-20(32-3)14-15-21(33-4)23(22)34-25/h5-15H,16H2,1-4H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide has a molecular weight of 511.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 41115361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).