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

C21H25N3O5S2 — CID 100543680

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O5S2/c1-5-23-18-11-6-15(12-19(18)30-21(23)26)22-20(25)13-24(31(4,27)28)16-7-9-17(10-8-16)29-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyQBIAQOGDKNXDSO-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.27
Rot. Bonds8

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

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (PubChem CID 100543680) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
PubChem CID100543680
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)ccc21
InChIInChI=1S/C21H25N3O5S2/c1-5-23-18-11-6-15(12-19(18)30-21(23)26)22-20(25)13-24(31(4,27)28)16-7-9-17(10-8-16)29-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyQBIAQOGDKNXDSO-UHFFFAOYSA-N
XLogP3.27
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539454
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540370
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100541059
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-2-phenoxyanilino)acetamide
CID 100543642
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-naphthalen-2-ylacetamide
CID 30259566
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539551
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
2-(2-chloro-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539001
2-(2-bromo-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539332
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540537
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552758

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (CID 100543680) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The InChIKey is QBIAQOGDKNXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-5-23-18-11-6-15(12-19(18)30-21(23)26)22-20(25)13-24(31(4,27)28)16-7-9-17(10-8-16)29-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,25).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide has a molecular weight of 463.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is sourced from PubChem (CID 100543680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).