N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide

C21H21N3O5S2 — CID 53080560

IUPACN-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H21N3O5S2/c1-14(25)15-4-6-16(7-5-15)22-20(26)13-24-18-9-8-17(12-19(18)30-21(24)27)31(28,29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,26)
InChIKeyZRWFVERAFQLLLD-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.69
Rot. Bonds6

About N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide

N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide (PubChem CID 53080560) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
PubChem CID53080560
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC NameN-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H21N3O5S2/c1-14(25)15-4-6-16(7-5-15)22-20(26)13-24-18-9-8-17(12-19(18)30-21(24)27)31(28,29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,26)
InChIKeyZRWFVERAFQLLLD-UHFFFAOYSA-N
XLogP2.69
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081171
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 53081192
N-cyclopentyl-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080581
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
methyl 4-[[2-(2-oxo-6-pyrrolidin-1-ylsulfonylquinolin-1-yl)acetyl]amino]benzoate
CID 46361550
N-(3-acetylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106352
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
N-(4-fluorophenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260094
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20879528

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide (CID 53080560) is N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide is CC(=O)c1ccc(NC(=O)Cn2c(=O)sc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is ZRWFVERAFQLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-14(25)15-4-6-16(7-5-15)22-20(26)13-24-18-9-8-17(12-19(18)30-21(24)27)31(28,29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,26).
What are the key properties of N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide?
N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 459.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 53080560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).