2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

C21H24N2O6S2 — CID 4846487

IUPAC2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6S2/c1-15-3-9-20(10-4-15)31(28,29)23(19-7-5-17(6-8-19)16(2)24)13-21(25)22-18-11-12-30(26,27)14-18/h3-10,18H,11-14H2,1-2H3,(H,22,25)
InChIKeyKSHBMFNBHHFFRA-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.70
Rot. Bonds7

About 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4846487) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4846487
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6S2/c1-15-3-9-20(10-4-15)31(28,29)23(19-7-5-17(6-8-19)16(2)24)13-21(25)22-18-11-12-30(26,27)14-18/h3-10,18H,11-14H2,1-2H3,(H,22,25)
InChIKeyKSHBMFNBHHFFRA-UHFFFAOYSA-N
XLogP1.70
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-[3-(methylsulfanyl)phenyl]acetamide
CID 1085635
S-[2-[4-(2,3-dihydro-1H-indol-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
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S-[2-[4-(2,3-dihydro-1H-indol-5-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
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S-[2-[4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 17754925
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(methanesulfonamido)-2-(methylamino)-2-oxoethyl]benzamide
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4-Dimethylsulfamoyl-N-(4-pyrrolidin-1-ylmethyl-phenyl)-benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4846487) is 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is CC(=O)c1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is KSHBMFNBHHFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c1-15-3-9-20(10-4-15)31(28,29)23(19-7-5-17(6-8-19)16(2)24)13-21(25)22-18-11-12-30(26,27)14-18/h3-10,18H,11-14H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 464.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).