3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide

C21H20ClNO4S2 — CID 55331723

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
SMILESCC1(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClNO4S2/c1-21(10-11-29(25,26)13-21)23-20(24)19-17(16-4-2-3-5-18(16)27-19)12-28-15-8-6-14(22)7-9-15/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyBEIHVLFIUILJPR-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.69
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide

3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide (PubChem CID 55331723) has the molecular formula C21H20ClNO4S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
PubChem CID55331723
Molecular FormulaC21H20ClNO4S2
Molecular Weight449.98 g/mol
Exact Mass449.05
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
SMILESCC1(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClNO4S2/c1-21(10-11-29(25,26)13-21)23-20(24)19-17(16-4-2-3-5-18(16)27-19)12-28-15-8-6-14(22)7-9-15/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyBEIHVLFIUILJPR-UHFFFAOYSA-N
XLogP4.69
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 8571543
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112827886
N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 55611243
3-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-benzofuran-2-carboxamide
CID 55765315
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
2-(3,4-difluorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8926497
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 72866297
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183630
[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4537956

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide (CID 55331723) is 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide is CC1(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide?
The InChIKey is BEIHVLFIUILJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S2/c1-21(10-11-29(25,26)13-21)23-20(24)19-17(16-4-2-3-5-18(16)27-19)12-28-15-8-6-14(22)7-9-15/h2-9H,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide?
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55331723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).