2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

C19H20Cl2N2O6S2 — CID 4969037

IUPAC2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H20Cl2N2O6S2/c1-29-15-4-2-14(3-5-15)23(11-19(24)22-13-8-9-30(25,26)12-13)31(27,28)16-6-7-17(20)18(21)10-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyPPSTVTNLPOKTGV-UHFFFAOYSA-N
MW507.42 g/mol
LogP2.50
Rot. Bonds7

About 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide

2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4969037) has the molecular formula C19H20Cl2N2O6S2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4969037
Molecular FormulaC19H20Cl2N2O6S2
Molecular Weight507.42 g/mol
Exact Mass506.01
IUPAC Name2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H20Cl2N2O6S2/c1-29-15-4-2-14(3-5-15)23(11-19(24)22-13-8-9-30(25,26)12-13)31(27,28)16-6-7-17(20)18(21)10-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyPPSTVTNLPOKTGV-UHFFFAOYSA-N
XLogP2.50
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 113155273
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-cyclohexyl-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1100054
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(1-methylpiperidin-4-yl)acetamide
CID 53280407
2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18144578
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 1263762
N-(2,5-dichlorophenyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2206870
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 50807992
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
N-cyclopentyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 2927933
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4969037) is 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(N(CC(=O)NC2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PPSTVTNLPOKTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6S2/c1-29-15-4-2-14(3-5-15)23(11-19(24)22-13-8-9-30(25,26)12-13)31(27,28)16-6-7-17(20)18(21)10-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 507.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dichlorophenyl)sulfonyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4969037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).