methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate

C19H20N2O7S — CID 166332920

IUPACmethyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1O
InChIInChI=1S/C19H20N2O7S/c1-12(22)13-4-3-5-15(10-13)29(26,27)20-9-8-18(24)21-14-6-7-16(17(23)11-14)19(25)28-2/h3-7,10-11,20,23H,8-9H2,1-2H3,(H,21,24)
InChIKeySMYLUQQJCZVMAI-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.69
Rot. Bonds8

About methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate

methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate (PubChem CID 166332920) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate
PubChem CID166332920
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Namemethyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1O
InChIInChI=1S/C19H20N2O7S/c1-12(22)13-4-3-5-15(10-13)29(26,27)20-9-8-18(24)21-14-6-7-16(17(23)11-14)19(25)28-2/h3-7,10-11,20,23H,8-9H2,1-2H3,(H,21,24)
InChIKeySMYLUQQJCZVMAI-UHFFFAOYSA-N
XLogP1.69
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-acetylphenyl)sulfonylamino]-N-(3-ethynylphenyl)propanamide
CID 36673402
3-[(3-acetylphenyl)sulfonylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 112790595
N-(3-acetylphenyl)-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 34830305
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
3-[(3-acetylphenyl)sulfonylamino]-N-(5-methylhexan-2-yl)propanamide
CID 78768187
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-[(3-acetylphenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]propanamide
CID 71944756
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate (CID 166332920) is methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate is COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1O.
What is the InChIKey of methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate?
The InChIKey is SMYLUQQJCZVMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-12(22)13-4-3-5-15(10-13)29(26,27)20-9-8-18(24)21-14-6-7-16(17(23)11-14)19(25)28-2/h3-7,10-11,20,23H,8-9H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate?
methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate has a molecular weight of 420.44 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-acetylphenyl)sulfonylamino]propanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 166332920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).