4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine

C21H27NO6S2 — CID 45370334

IUPAC4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H27NO6S2/c1-3-16-4-10-19(11-5-16)30(25,26)21-15-29(23,24)14-20(21)22-12-13-28-18-8-6-17(27-2)7-9-18/h4-11,20-22H,3,12-15H2,1-2H3
InChIKeyWTZPSAGNIIOTCR-UHFFFAOYSA-N
MW453.58 g/mol
LogP1.87
Rot. Bonds9

About 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine

4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 45370334) has the molecular formula C21H27NO6S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID45370334
Molecular FormulaC21H27NO6S2
Molecular Weight453.58 g/mol
Exact Mass453.13
IUPAC Name4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H27NO6S2/c1-3-16-4-10-19(11-5-16)30(25,26)21-15-29(23,24)14-20(21)22-12-13-28-18-8-6-17(27-2)7-9-18/h4-11,20-22H,3,12-15H2,1-2H3
InChIKeyWTZPSAGNIIOTCR-UHFFFAOYSA-N
XLogP1.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 21006677
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20996502
(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 45370334) is 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine is CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WTZPSAGNIIOTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S2/c1-3-16-4-10-19(11-5-16)30(25,26)21-15-29(23,24)14-20(21)22-12-13-28-18-8-6-17(27-2)7-9-18/h4-11,20-22H,3,12-15H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine?
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 453.58 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 45370334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).