N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C25H25N3O4S2 — CID 100540127

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C25H25N3O4S2/c1-4-27-22-14-11-20(15-23(22)33-25(27)30)26-24(29)18-9-12-21(13-10-18)28(34(3,31)32)16-19-8-6-5-7-17(19)2/h5-15H,4,16H2,1-3H3,(H,26,29)
InChIKeyIWFHLFRBRPVABV-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.61
Rot. Bonds7

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 100540127) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID100540127
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C25H25N3O4S2/c1-4-27-22-14-11-20(15-23(22)33-25(27)30)26-24(29)18-9-12-21(13-10-18)28(34(3,31)32)16-19-8-6-5-7-17(19)2/h5-15H,4,16H2,1-3H3,(H,26,29)
InChIKeyIWFHLFRBRPVABV-UHFFFAOYSA-N
XLogP4.61
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100539664
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 100542916
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540586
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100543692
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100543680
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552032
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
N-(2,5-dimethylphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117559
4-[methyl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100528512
(2S)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100543456
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539332

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 100540127) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is IWFHLFRBRPVABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-4-27-22-14-11-20(15-23(22)33-25(27)30)26-24(29)18-9-12-21(13-10-18)28(34(3,31)32)16-19-8-6-5-7-17(19)2/h5-15H,4,16H2,1-3H3,(H,26,29).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 495.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 100540127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).