(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C17H25NO5S2 — CID 46306860

IUPAC(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C17H25NO5S2/c1-2-13-5-7-15(8-6-13)25(21,22)17-12-24(19,20)11-16(17)18-10-14-4-3-9-23-14/h5-8,14,16-18H,2-4,9-12H2,1H3/t14?,16-,17-/m0/s1
InChIKeyVJQJDFNGQLYPIE-HGVHAKBWSA-N
MW387.52 g/mol
LogP0.96
Rot. Bonds6

About (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 46306860) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID46306860
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Name(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1
InChIInChI=1S/C17H25NO5S2/c1-2-13-5-7-15(8-6-13)25(21,22)17-12-24(19,20)11-16(17)18-10-14-4-3-9-23-14/h5-8,14,16-18H,2-4,9-12H2,1H3/t14?,16-,17-/m0/s1
InChIKeyVJQJDFNGQLYPIE-HGVHAKBWSA-N
XLogP0.96
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 46306871
4-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 22695486
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006358
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3R,4S)-3-(4-ethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)thiolane 1,1-dioxide
CID 39774449
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 46306860) is (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)cc1.
What is the InChIKey of (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is VJQJDFNGQLYPIE-HGVHAKBWSA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-2-13-5-7-15(8-6-13)25(21,22)17-12-24(19,20)11-16(17)18-10-14-4-3-9-23-14/h5-8,14,16-18H,2-4,9-12H2,1H3/t14?,16-,17-/m0/s1.
What are the key properties of (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 387.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 46306860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).