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

C20H25NO7S2 — CID 20897947

IUPAC(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H25NO7S2/c1-26-15-5-7-16(8-6-15)30(24,25)20-13-29(22,23)12-17(20)21-11-14-4-9-18(27-2)19(10-14)28-3/h4-10,17,20-21H,11-13H2,1-3H3/t17-,20-/m0/s1
InChIKeyZHOLMJVVANUTMJ-PXNSSMCTSA-N
MW455.55 g/mol
LogP1.44
Rot. Bonds8

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

(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897947) has the molecular formula C20H25NO7S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897947
Molecular FormulaC20H25NO7S2
Molecular Weight455.55 g/mol
Exact Mass455.11
IUPAC Name(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H25NO7S2/c1-26-15-5-7-16(8-6-15)30(24,25)20-13-29(22,23)12-17(20)21-11-14-4-9-18(27-2)19(10-14)28-3/h4-10,17,20-21H,11-13H2,1-3H3/t17-,20-/m0/s1
InChIKeyZHOLMJVVANUTMJ-PXNSSMCTSA-N
XLogP1.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
(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)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006790
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3R,4R)-4-(4-ethylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 51836384
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897947) is (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZHOLMJVVANUTMJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H25NO7S2/c1-26-15-5-7-16(8-6-15)30(24,25)20-13-29(22,23)12-17(20)21-11-14-4-9-18(27-2)19(10-14)28-3/h4-10,17,20-21H,11-13H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 455.55 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).