methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate

C12H17NO6S — CID 86720360

IUPACmethyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N(CCO)S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-18-11-5-4-9(12(15)19-2)8-10(11)13(6-7-14)20(3,16)17/h4-5,8,14H,6-7H2,1-3H3
InChIKeyIAGWTVJDNLQGSR-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.24
Rot. Bonds6

About methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate

methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate (PubChem CID 86720360) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate
PubChem CID86720360
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N(CCO)S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-18-11-5-4-9(12(15)19-2)8-10(11)13(6-7-14)20(3,16)17/h4-5,8,14H,6-7H2,1-3H3
InChIKeyIAGWTVJDNLQGSR-UHFFFAOYSA-N
XLogP0.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoic acid
CID 86679498
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
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methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145668
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
CID 113145674
3-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144928
3-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113144970
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate (CID 86720360) is methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N(CCO)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate?
The InChIKey is IAGWTVJDNLQGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-11-5-4-9(12(15)19-2)8-10(11)13(6-7-14)20(3,16)17/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate?
methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate has a molecular weight of 303.34 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate is sourced from PubChem (CID 86720360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).