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

C18H19NO6S2 — CID 42362945

IUPAC4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C18H19NO6S2/c1-25-15-6-4-14(5-7-15)19-18(20)13-2-8-16(9-3-13)27(23,24)17-10-11-26(21,22)12-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyFDCSMHWHIRUWQD-KRWDZBQOSA-N
MW409.49 g/mol
LogP1.91
Rot. Bonds5

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

4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide (PubChem CID 42362945) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
PubChem CID42362945
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C18H19NO6S2/c1-25-15-6-4-14(5-7-15)19-18(20)13-2-8-16(9-3-13)27(23,24)17-10-11-26(21,22)12-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyFDCSMHWHIRUWQD-KRWDZBQOSA-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

3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 42362990
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 42362463
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42363140
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
N-(2-chlorophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42362901
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683
N-(4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 25400706
4-(ethylsulfamoyl)-N-(4-methoxyphenyl)benzamide
CID 9411925
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide (CID 42362945) is 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
The InChIKey is FDCSMHWHIRUWQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-25-15-6-4-14(5-7-15)19-18(20)13-2-8-16(9-3-13)27(23,24)17-10-11-26(21,22)12-17/h2-9,17H,10-12H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide?
4-[(3S)-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 4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 42362945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).