(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine

C21H34N2O6S2 — CID 21006590

IUPAC(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H34N2O6S2/c1-15-10-18(28-5)19(11-16(15)2)31(26,27)20-13-30(24,25)12-17(20)22-14-21(3,4)23-6-8-29-9-7-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1
InChIKeyGEBRAOJEQDFPSU-PXNSSMCTSA-N
MW474.65 g/mol
LogP0.95
Rot. Bonds7

About (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006590) has the molecular formula C21H34N2O6S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID21006590
Molecular FormulaC21H34N2O6S2
Molecular Weight474.65 g/mol
Exact Mass474.19
IUPAC Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H34N2O6S2/c1-15-10-18(28-5)19(11-16(15)2)31(26,27)20-13-30(24,25)12-17(20)22-14-21(3,4)23-6-8-29-9-7-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1
InChIKeyGEBRAOJEQDFPSU-PXNSSMCTSA-N
XLogP0.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006573
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-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
CID 39775397
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006157
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775691
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
(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-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine (CID 21006590) is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine is COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCOCC1.
What is the InChIKey of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is GEBRAOJEQDFPSU-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H34N2O6S2/c1-15-10-18(28-5)19(11-16(15)2)31(26,27)20-13-30(24,25)12-17(20)22-14-21(3,4)23-6-8-29-9-7-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 474.65 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).