2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C26H27N3O5S2 — CID 100552758

IUPAC2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C26H27N3O5S2/c1-18(2)29-23-14-9-20(15-24(23)35-26(29)31)27-25(30)16-28(36(3,32)33)21-10-12-22(13-11-21)34-17-19-7-5-4-6-8-19/h4-15,18H,16-17H2,1-3H3,(H,27,30)
InChIKeyRWFPOCMSZNSTCI-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.63
Rot. Bonds9

About 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100552758) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID100552758
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C26H27N3O5S2/c1-18(2)29-23-14-9-20(15-24(23)35-26(29)31)27-25(30)16-28(36(3,32)33)21-10-12-22(13-11-21)34-17-19-7-5-4-6-8-19/h4-15,18H,16-17H2,1-3H3,(H,27,30)
InChIKeyRWFPOCMSZNSTCI-UHFFFAOYSA-N
XLogP4.63
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551973
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552733
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100543680
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550475
N-(3-methylbutan-2-yl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 133249821
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550553
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100559058
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502718
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2224754
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 125074201

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100552758) is 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)ccc21.
What is the InChIKey of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is RWFPOCMSZNSTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-18(2)29-23-14-9-20(15-24(23)35-26(29)31)27-25(30)16-28(36(3,32)33)21-10-12-22(13-11-21)34-17-19-7-5-4-6-8-19/h4-15,18H,16-17H2,1-3H3,(H,27,30).
What are the key properties of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100552758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).