(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C20H25NO5S2 — CID 51836384

IUPAC(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2OC)cc1
InChIInChI=1S/C20H25NO5S2/c1-3-15-8-10-17(11-9-15)28(24,25)20-14-27(22,23)13-18(20)21-12-16-6-4-5-7-19(16)26-2/h4-11,18,20-21H,3,12-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyQEZMSAYHGFTPHB-QUCCMNQESA-N
MW423.56 g/mol
LogP1.99
Rot. Bonds7

About (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 51836384) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID51836384
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2OC)cc1
InChIInChI=1S/C20H25NO5S2/c1-3-15-8-10-17(11-9-15)28(24,25)20-14-27(22,23)13-18(20)21-12-16-6-4-5-7-19(16)26-2/h4-11,18,20-21H,3,12-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyQEZMSAYHGFTPHB-QUCCMNQESA-N
XLogP1.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-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

N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 96564929
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-N-[(4-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39774701
(3R,4S)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 124655591

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 51836384) is (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2OC)cc1.
What is the InChIKey of (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QEZMSAYHGFTPHB-QUCCMNQESA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-3-15-8-10-17(11-9-15)28(24,25)20-14-27(22,23)13-18(20)21-12-16-6-4-5-7-19(16)26-2/h4-11,18,20-21H,3,12-14H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 423.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 51836384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).