(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C21H26FNO6S2 — CID 39775009

IUPAC(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)c1
InChIInChI=1S/C21H26FNO6S2/c1-14-4-6-17(22)20(10-14)31(26,27)21-13-30(24,25)12-18(21)23-9-8-15-11-16(28-2)5-7-19(15)29-3/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyGVUSGRGUZIIUKI-RXVVDRJESA-N
MW471.57 g/mol
LogP1.92
Rot. Bonds8

About (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775009) has the molecular formula C21H26FNO6S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775009
Molecular FormulaC21H26FNO6S2
Molecular Weight471.57 g/mol
Exact Mass471.12
IUPAC Name(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)c1
InChIInChI=1S/C21H26FNO6S2/c1-14-4-6-17(22)20(10-14)31(26,27)21-13-30(24,25)12-18(21)23-9-8-15-11-16(28-2)5-7-19(15)29-3/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyGVUSGRGUZIIUKI-RXVVDRJESA-N
XLogP1.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-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

(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
CID 39775397
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775547
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 39774953
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775009) is (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)ccc2F)c1.
What is the InChIKey of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is GVUSGRGUZIIUKI-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26FNO6S2/c1-14-4-6-17(22)20(10-14)31(26,27)21-13-30(24,25)12-18(21)23-9-8-15-11-16(28-2)5-7-19(15)29-3/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 471.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).