2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide

C20H23NO4S2 — CID 31800887

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H23NO4S2/c1-21(13-15-7-9-16(25-2)10-8-15)20(22)18-5-3-4-6-19(18)26-17-11-12-27(23,24)14-17/h3-10,17H,11-14H2,1-2H3/t17-/m0/s1
InChIKeyXQPGCGBHQFNPDU-KRWDZBQOSA-N
MW405.54 g/mol
LogP3.25
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide (PubChem CID 31800887) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
PubChem CID31800887
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H23NO4S2/c1-21(13-15-7-9-16(25-2)10-8-15)20(22)18-5-3-4-6-19(18)26-17-11-12-27(23,24)14-17/h3-10,17H,11-14H2,1-2H3/t17-/m0/s1
InChIKeyXQPGCGBHQFNPDU-KRWDZBQOSA-N
XLogP3.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide
CID 38011741
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 25494912
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide (CID 31800887) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide is COc1ccc(CN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is XQPGCGBHQFNPDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-21(13-15-7-9-16(25-2)10-8-15)20(22)18-5-3-4-6-19(18)26-17-11-12-27(23,24)14-17/h3-10,17H,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 31800887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).