4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

C15H23NO5S2 — CID 22695486

IUPAC4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOC)cc1
InChIInChI=1S/C15H23NO5S2/c1-3-12-4-6-13(7-5-12)23(19,20)15-11-22(17,18)10-14(15)16-8-9-21-2/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyNVNNNSJXYGFCKZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.42
Rot. Bonds7

About 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (PubChem CID 22695486) has the molecular formula C15H23NO5S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
PubChem CID22695486
Molecular FormulaC15H23NO5S2
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Name4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOC)cc1
InChIInChI=1S/C15H23NO5S2/c1-3-12-4-6-13(7-5-12)23(19,20)15-11-22(17,18)10-14(15)16-8-9-21-2/h4-7,14-16H,3,8-11H2,1-2H3
InChIKeyNVNNNSJXYGFCKZ-UHFFFAOYSA-N
XLogP0.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
N-[4-[(3S,4R)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
CID 124655786
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 51836384
(3R,4S)-4-(4-chlorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 124655517
(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 46306860
(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (CID 22695486) is 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCOC)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NVNNNSJXYGFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S2/c1-3-12-4-6-13(7-5-12)23(19,20)15-11-22(17,18)10-14(15)16-8-9-21-2/h4-7,14-16H,3,8-11H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 361.49 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 22695486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).