methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate

C13H18N2O5S — CID 102931216

IUPACmethyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C13H18N2O5S/c1-19-13(16)11-4-3-10(14)9-12(11)21(17,18)15-5-2-7-20-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeySHFUELNPBUSBHP-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.47
Rot. Bonds3

About methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate

methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate (PubChem CID 102931216) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
PubChem CID102931216
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C13H18N2O5S/c1-19-13(16)11-4-3-10(14)9-12(11)21(17,18)15-5-2-7-20-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeySHFUELNPBUSBHP-UHFFFAOYSA-N
XLogP0.47
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
methyl 2-ethoxy-4-morpholin-4-ylsulfonylbenzoate
CID 68873927
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate?
The IUPAC name of methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate (CID 102931216) is methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N1CCCOCC1.
What is the InChIKey of methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate?
The InChIKey is SHFUELNPBUSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-19-13(16)11-4-3-10(14)9-12(11)21(17,18)15-5-2-7-20-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate?
methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate is sourced from PubChem (CID 102931216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).