N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide

C24H23N3O3S2 — CID 45354760

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C(C)c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-16-11-13-19(14-12-16)26-32(29,30)20-8-6-7-18(15-20)24(28)27(3)17(2)23-25-21-9-4-5-10-22(21)31-23/h4-15,17,26H,1-3H3
InChIKeyFFRGFQIEIXHTJR-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.24
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 45354760) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
PubChem CID45354760
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C(C)c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-16-11-13-19(14-12-16)26-32(29,30)20-8-6-7-18(15-20)24(28)27(3)17(2)23-25-21-9-4-5-10-22(21)31-23/h4-15,17,26H,1-3H3
InChIKeyFFRGFQIEIXHTJR-UHFFFAOYSA-N
XLogP5.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 25493934
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
CID 25407589
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946
N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 39687761
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
CID 39965479
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide (CID 45354760) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)C(C)c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is FFRGFQIEIXHTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16-11-13-19(14-12-16)26-32(29,30)20-8-6-7-18(15-20)24(28)27(3)17(2)23-25-21-9-4-5-10-22(21)31-23/h4-15,17,26H,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 45354760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).