4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid

C12H16N2O5S — CID 102931217

IUPAC4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C12H16N2O5S/c13-9-2-3-10(12(15)16)11(8-9)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7,13H2,(H,15,16)
InChIKeyHYGFMWNPVNNTNV-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.38
Rot. Bonds3

About 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid

4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid (PubChem CID 102931217) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
PubChem CID102931217
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)N2CCCOCC2)c1
InChIInChI=1S/C12H16N2O5S/c13-9-2-3-10(12(15)16)11(8-9)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7,13H2,(H,15,16)
InChIKeyHYGFMWNPVNNTNV-UHFFFAOYSA-N
XLogP0.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
2-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 155339937
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
5-amino-2-(1,2-oxazolidin-2-ylsulfonyl)benzoic acid
CID 113402818

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The IUPAC name of 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid (CID 102931217) is 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The canonical SMILES for 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)N2CCCOCC2)c1.
What is the InChIKey of 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The InChIKey is HYGFMWNPVNNTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c13-9-2-3-10(12(15)16)11(8-9)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7,13H2,(H,15,16).
What are the key properties of 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid is sourced from PubChem (CID 102931217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).