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

C22H27NO5S2 — CID 38011741

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C22H27NO5S2/c1-23(12-10-16-8-9-19(27-2)20(14-16)28-3)22(24)18-6-4-5-7-21(18)29-17-11-13-30(25,26)15-17/h4-9,14,17H,10-13,15H2,1-3H3/t17-/m0/s1
InChIKeyKPIMJWLFMKHQTJ-KRWDZBQOSA-N
MW449.59 g/mol
LogP3.30
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide (PubChem CID 38011741) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide
PubChem CID38011741
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C22H27NO5S2/c1-23(12-10-16-8-9-19(27-2)20(14-16)28-3)22(24)18-6-4-5-7-21(18)29-17-11-13-30(25,26)15-17/h4-9,14,17H,10-13,15H2,1-3H3/t17-/m0/s1
InChIKeyKPIMJWLFMKHQTJ-KRWDZBQOSA-N
XLogP3.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31800887
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
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9269143
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[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 N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide (CID 38011741) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide is COc1ccc(CCN(C)C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide?
The InChIKey is KPIMJWLFMKHQTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-23(12-10-16-8-9-19(27-2)20(14-16)28-3)22(24)18-6-4-5-7-21(18)29-17-11-13-30(25,26)15-17/h4-9,14,17H,10-13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide has a molecular weight of 449.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 38011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).