(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid

C12H17NO6S — CID 70021963

IUPAC(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid
SMILESCCc1c(S(=O)(=O)N(C)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO6S/c1-5-8-10(20(16,17)13(2)12(14)15)7-6-9(18-3)11(8)19-4/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyWPJLRTVXAPPUCE-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.56
Rot. Bonds5

About (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid

(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid (PubChem CID 70021963) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid.

Molecular Properties

Compound Name(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid
PubChem CID70021963
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid
SMILESCCc1c(S(=O)(=O)N(C)C(=O)O)ccc(OC)c1OC
InChIInChI=1S/C12H17NO6S/c1-5-8-10(20(16,17)13(2)12(14)15)7-6-9(18-3)11(8)19-4/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyWPJLRTVXAPPUCE-UHFFFAOYSA-N
XLogP1.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 117350529
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(2-ethyl-3,4-dimethoxyphenyl)sulfanyl acetate
CID 175747289
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
CID 87201914
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1-(2-ethyl-3,4-dimethoxyphenyl)ethanol
CID 84677809
azane;3-(2-ethyl-3,4-dimethoxyphenyl)prop-2-enamide
CID 174556728
N-(3,4-dimethoxy-2-prop-2-enylphenyl)-N-prop-2-enylbenzenesulfonamide
CID 102204458
3-(3,4-diethyl-2-methoxyphenoxy)-3-oxopropanoic acid
CID 67244042
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3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid?
The IUPAC name of (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid (CID 70021963) is (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid.
What is the SMILES notation for (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid?
The canonical SMILES for (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid is CCc1c(S(=O)(=O)N(C)C(=O)O)ccc(OC)c1OC.
What is the InChIKey of (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid?
The InChIKey is WPJLRTVXAPPUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-5-8-10(20(16,17)13(2)12(14)15)7-6-9(18-3)11(8)19-4/h6-7H,5H2,1-4H3,(H,14,15).
What are the key properties of (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid?
(2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid has a molecular weight of 303.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,4-dimethoxyphenyl)sulfonyl-methylcarbamic acid is sourced from PubChem (CID 70021963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).