(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C21H27NO6S2 — CID 39775655

IUPAC(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)cc1
InChIInChI=1S/C21H27NO6S2/c1-14-9-19(28-4)20(10-15(14)2)30(25,26)21-13-29(23,24)12-18(21)22-11-16-5-7-17(27-3)8-6-16/h5-10,18,21-22H,11-13H2,1-4H3/t18-,21-/m0/s1
InChIKeyNARRSWULKWPVEG-RXVVDRJESA-N
MW453.58 g/mol
LogP2.05
Rot. Bonds7

About (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 39775655) has the molecular formula C21H27NO6S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID39775655
Molecular FormulaC21H27NO6S2
Molecular Weight453.58 g/mol
Exact Mass453.13
IUPAC Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)cc1
InChIInChI=1S/C21H27NO6S2/c1-14-9-19(28-4)20(10-15(14)2)30(25,26)21-13-29(23,24)12-18(21)22-11-16-5-7-17(27-3)8-6-16/h5-10,18,21-22H,11-13H2,1-4H3/t18-,21-/m0/s1
InChIKeyNARRSWULKWPVEG-RXVVDRJESA-N
XLogP2.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 39775622
(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-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006590
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006573
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775009

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 39775655) is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)cc1.
What is the InChIKey of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NARRSWULKWPVEG-RXVVDRJESA-N. The full InChI is InChI=1S/C21H27NO6S2/c1-14-9-19(28-4)20(10-15(14)2)30(25,26)21-13-29(23,24)12-18(21)22-11-16-5-7-17(27-3)8-6-16/h5-10,18,21-22H,11-13H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 453.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).