3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide

C18H19NO6S2 — CID 42363694

IUPAC3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C18H19NO6S2/c1-25-15-7-5-14(6-8-15)19-18(20)13-3-2-4-16(11-13)27(23,24)17-9-10-26(21,22)12-17/h2-8,11,17H,9-10,12H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyXYKBDWQAQYKTPT-QGZVFWFLSA-N
MW409.49 g/mol
LogP1.91
Rot. Bonds5

About 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide

3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide (PubChem CID 42363694) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
PubChem CID42363694
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C18H19NO6S2/c1-25-15-7-5-14(6-8-15)19-18(20)13-3-2-4-16(11-13)27(23,24)17-9-10-26(21,22)12-17/h2-8,11,17H,9-10,12H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyXYKBDWQAQYKTPT-QGZVFWFLSA-N
XLogP1.91
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42362945
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 42363700
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 42362990
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42363140
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
N-(4-methoxyphenyl)-3-(propylsulfamoyl)benzamide
CID 109061946
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
3-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(4-ethoxy-3-methoxyphenyl)benzamide
CID 24571136
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
methyl 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 17175147

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide (CID 42363694) is 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1.
What is the InChIKey of 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The InChIKey is XYKBDWQAQYKTPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-25-15-7-5-14(6-8-15)19-18(20)13-3-2-4-16(11-13)27(23,24)17-9-10-26(21,22)12-17/h2-8,11,17H,9-10,12H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide has a molecular weight of 409.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 42363694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).