(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C16H25NO8S2 — CID 21006790

IUPAC(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(OC)OC)cc1OC
InChIInChI=1S/C16H25NO8S2/c1-22-13-6-5-11(7-14(13)23-2)27(20,21)15-10-26(18,19)9-12(15)17-8-16(24-3)25-4/h5-7,12,15-17H,8-10H2,1-4H3/t12-,15-/m0/s1
InChIKeyWRJKSZDAJPOZOH-WFASDCNBSA-N
MW423.51 g/mol
LogP-0.15
Rot. Bonds9

About (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 21006790) has the molecular formula C16H25NO8S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID21006790
Molecular FormulaC16H25NO8S2
Molecular Weight423.51 g/mol
Exact Mass423.10
IUPAC Name(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(OC)OC)cc1OC
InChIInChI=1S/C16H25NO8S2/c1-22-13-6-5-11(7-14(13)23-2)27(20,21)15-10-26(18,19)9-12(15)17-8-16(24-3)25-4/h5-7,12,15-17H,8-10H2,1-4H3/t12-,15-/m0/s1
InChIKeyWRJKSZDAJPOZOH-WFASDCNBSA-N
XLogP-0.15
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 45370257
(3S,4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897947
(3S,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006750
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006521
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 21006790) is (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(OC)OC)cc1OC.
What is the InChIKey of (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is WRJKSZDAJPOZOH-WFASDCNBSA-N. The full InChI is InChI=1S/C16H25NO8S2/c1-22-13-6-5-11(7-14(13)23-2)27(20,21)15-10-26(18,19)9-12(15)17-8-16(24-3)25-4/h5-7,12,15-17H,8-10H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 423.51 g/mol, XLogP of -0.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2,2-dimethoxyethyl)-4-(3,4-dimethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).