methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate

C18H27NO6S2 — CID 90883271

IUPACmethyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate
SMILESCOC(=O)C1(O)N(S(=O)(=O)c2ccc(OC)cc2)CCCCCSC1(C)C
InChIInChI=1S/C18H27NO6S2/c1-17(2)18(21,16(20)25-4)19(12-6-5-7-13-26-17)27(22,23)15-10-8-14(24-3)9-11-15/h8-11,21H,5-7,12-13H2,1-4H3
InChIKeyDXCNTWUMYLKEJK-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate

methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate (PubChem CID 90883271) has the molecular formula C18H27NO6S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate
PubChem CID90883271
Molecular FormulaC18H27NO6S2
Molecular Weight417.55 g/mol
Exact Mass417.13
IUPAC Namemethyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate
SMILESCOC(=O)C1(O)N(S(=O)(=O)c2ccc(OC)cc2)CCCCCSC1(C)C
InChIInChI=1S/C18H27NO6S2/c1-17(2)18(21,16(20)25-4)19(12-6-5-7-13-26-17)27(22,23)15-10-8-14(24-3)9-11-15/h8-11,21H,5-7,12-13H2,1-4H3
InChIKeyDXCNTWUMYLKEJK-UHFFFAOYSA-N
XLogP2.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
N-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5,5-trimethyl-1,3-thiazolidine-2-carboxamide
CID 15895613
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
4-(4-methoxyphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507393
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
3-(4-methoxyphenyl)sulfonyl-1,3-thiazinane-2-carboxamide
CID 18411977
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
methyl 1-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 22907072
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate (CID 90883271) is methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate is COC(=O)C1(O)N(S(=O)(=O)c2ccc(OC)cc2)CCCCCSC1(C)C.
What is the InChIKey of methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate?
The InChIKey is DXCNTWUMYLKEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S2/c1-17(2)18(21,16(20)25-4)19(12-6-5-7-13-26-17)27(22,23)15-10-8-14(24-3)9-11-15/h8-11,21H,5-7,12-13H2,1-4H3.
What are the key properties of methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate?
methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxylate is sourced from PubChem (CID 90883271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).