2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid

C17H24N2O7S2 — CID 89455375

IUPAC2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid
SMILESCOc1ccc(C(=O)SCC(=O)O)cc1CN(CCN1CCOCC1)S(=O)O
InChIInChI=1S/C17H24N2O7S2/c1-25-15-3-2-13(17(22)27-12-16(20)21)10-14(15)11-19(28(23)24)5-4-18-6-8-26-9-7-18/h2-3,10H,4-9,11-12H2,1H3,(H,20,21)(H,23,24)
InChIKeyPZLNEIOITCKCDE-UHFFFAOYSA-N
MW432.52 g/mol
LogP0.92
Rot. Bonds10

About 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid

2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid (PubChem CID 89455375) has the molecular formula C17H24N2O7S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid
PubChem CID89455375
Molecular FormulaC17H24N2O7S2
Molecular Weight432.52 g/mol
Exact Mass432.10
IUPAC Name2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid
SMILESCOc1ccc(C(=O)SCC(=O)O)cc1CN(CCN1CCOCC1)S(=O)O
InChIInChI=1S/C17H24N2O7S2/c1-25-15-3-2-13(17(22)27-12-16(20)21)10-14(15)11-19(28(23)24)5-4-18-6-8-26-9-7-18/h2-3,10H,4-9,11-12H2,1H3,(H,20,21)(H,23,24)
InChIKeyPZLNEIOITCKCDE-UHFFFAOYSA-N
XLogP0.92
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646
1-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
CID 3837441
2-(2-methoxyphenyl)-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 110753277
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamate
CID 3784523
2-[(3-fluoro-4-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]ethanol
CID 111781092
4-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 3619541
2-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42833797
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid?
The IUPAC name of 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid (CID 89455375) is 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid is COc1ccc(C(=O)SCC(=O)O)cc1CN(CCN1CCOCC1)S(=O)O.
What is the InChIKey of 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid?
The InChIKey is PZLNEIOITCKCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S2/c1-25-15-3-2-13(17(22)27-12-16(20)21)10-14(15)11-19(28(23)24)5-4-18-6-8-26-9-7-18/h2-3,10H,4-9,11-12H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid?
2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid has a molecular weight of 432.52 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[2-morpholin-4-ylethyl(sulfino)amino]methyl]benzoyl]sulfanylacetic acid is sourced from PubChem (CID 89455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).