(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine

C18H28N2O6S2 — CID 39775397

IUPAC(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN1CCOCC1
InChIInChI=1S/C18H28N2O6S2/c1-14-3-4-16(25-2)17(11-14)28(23,24)18-13-27(21,22)12-15(18)19-5-6-20-7-9-26-10-8-20/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyHTNDKTVJTBPLGN-YJBOKZPZSA-N
MW432.56 g/mol
LogP-0.14
Rot. Bonds7

About (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine (PubChem CID 39775397) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
PubChem CID39775397
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Name(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN1CCOCC1
InChIInChI=1S/C18H28N2O6S2/c1-14-3-4-16(25-2)17(11-14)28(23,24)18-13-27(21,22)12-15(18)19-5-6-20-7-9-26-10-8-20/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyHTNDKTVJTBPLGN-YJBOKZPZSA-N
XLogP-0.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006590
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775009
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)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
5-fluoro-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 6487446
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine (CID 39775397) is (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine is COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN1CCOCC1.
What is the InChIKey of (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is HTNDKTVJTBPLGN-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-14-3-4-16(25-2)17(11-14)28(23,24)18-13-27(21,22)12-15(18)19-5-6-20-7-9-26-10-8-20/h3-4,11,15,18-19H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 432.56 g/mol, XLogP of -0.14, 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-5-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).