(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H23NO8S2 — CID 21006750

IUPAC(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H23NO8S2/c1-26-16-6-4-14(8-18(16)27-2)31(24,25)20-11-30(22,23)10-15(20)21-9-13-3-5-17-19(7-13)29-12-28-17/h3-8,15,20-21H,9-12H2,1-2H3/t15-,20-/m0/s1
InChIKeyQPCXNUZAIROXEN-YWZLYKJASA-N
MW469.54 g/mol
LogP1.16
Rot. Bonds7

About (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 21006750) has the molecular formula C20H23NO8S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID21006750
Molecular FormulaC20H23NO8S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Name(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C20H23NO8S2/c1-26-16-6-4-14(8-18(16)27-2)31(24,25)20-11-30(22,23)10-15(20)21-9-13-3-5-17-19(7-13)29-12-28-17/h3-8,15,20-21H,9-12H2,1-2H3/t15-,20-/m0/s1
InChIKeyQPCXNUZAIROXEN-YWZLYKJASA-N
XLogP1.16
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)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-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898047
(3R,4S)-4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 124654834
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006790
(3S,4R)-N-tert-butyl-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006794
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 21006750) is (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is QPCXNUZAIROXEN-YWZLYKJASA-N. The full InChI is InChI=1S/C20H23NO8S2/c1-26-16-6-4-14(8-18(16)27-2)31(24,25)20-11-30(22,23)10-15(20)21-9-13-3-5-17-19(7-13)29-12-28-17/h3-8,15,20-21H,9-12H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 469.54 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).