(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H25NO6S2 — CID 20897940

IUPAC(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2OC)cc1
InChIInChI=1S/C20H25NO6S2/c1-26-16-7-9-17(10-8-16)29(24,25)20-14-28(22,23)13-18(20)21-12-11-15-5-3-4-6-19(15)27-2/h3-10,18,20-21H,11-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyDOQNOCYKPFUMRS-ICSRJNTNSA-N
MW439.56 g/mol
LogP1.48
Rot. Bonds8

About (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897940) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897940
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2OC)cc1
InChIInChI=1S/C20H25NO6S2/c1-26-16-7-9-17(10-8-16)29(24,25)20-14-28(22,23)13-18(20)21-12-11-15-5-3-4-6-19(15)27-2/h3-10,18,20-21H,11-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyDOQNOCYKPFUMRS-ICSRJNTNSA-N
XLogP1.48
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10761962
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CID 71734215
3-[(3R,5R)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]-1-propanesulfonic acid
CID 71734684
N-(2-methoxybenzyl)-2-(phenylsulfonyl)acetamide
CID 2990752
N-(2-methoxybenzyl)-2-[(4-methylphenyl)sulfonyl]acetamide
CID 4787851
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[(4-methoxyphenyl)sulfonyl]propanamide
CID 3244147
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CID 16032089
(3R,5R)-3-butyl-3-ethyl-7-methoxy-5-phenyl-8-propyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 71241801
(3R,5R)-3-butyl-3,8-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 71241828
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897940) is (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2OC)cc1.
What is the InChIKey of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is DOQNOCYKPFUMRS-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-26-16-7-9-17(10-8-16)29(24,25)20-14-28(22,23)13-18(20)21-12-11-15-5-3-4-6-19(15)27-2/h3-10,18,20-21H,11-14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(2-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 439.56 g/mol, XLogP of 1.48, 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-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).