3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid

C16H22N2O7S — CID 86720510

IUPAC3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
SMILESCC(=O)Oc1cc(C(=O)O)cc(N(CCN2CCOCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H22N2O7S/c1-12(19)25-15-10-13(16(20)21)9-14(11-15)18(26(2,22)23)4-3-17-5-7-24-8-6-17/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyRPAPJTAUMMPQTE-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.41
Rot. Bonds7

About 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid

3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid (PubChem CID 86720510) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
PubChem CID86720510
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
SMILESCC(=O)Oc1cc(C(=O)O)cc(N(CCN2CCOCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H22N2O7S/c1-12(19)25-15-10-13(16(20)21)9-14(11-15)18(26(2,22)23)4-3-17-5-7-24-8-6-17/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyRPAPJTAUMMPQTE-UHFFFAOYSA-N
XLogP0.41
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 89459867
2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
CID 86681742
(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90187353
2-(3-acetyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494041
tert-butyl 5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
CID 86703853
3-(3-fluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113145905
3-(4-ethoxy-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113144868
2-(3-cyano-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113157278
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6494069
3-(3-methoxyphenyl)-N-methyl-N-(2-morpholin-4-ylethyl)but-2-enamide
CID 71975368
N-(4-methoxyphenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53286652

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid?
The IUPAC name of 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid (CID 86720510) is 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid.
What is the SMILES notation for 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid?
The canonical SMILES for 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid is CC(=O)Oc1cc(C(=O)O)cc(N(CCN2CCOCC2)S(C)(=O)=O)c1.
What is the InChIKey of 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid?
The InChIKey is RPAPJTAUMMPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-12(19)25-15-10-13(16(20)21)9-14(11-15)18(26(2,22)23)4-3-17-5-7-24-8-6-17/h9-11H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid?
3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid is sourced from PubChem (CID 86720510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).