4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid

C13H19NO6S — CID 122067616

IUPAC4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO6S/c1-19-9-10-5-6-11(20-2)12(8-10)21(17,18)14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyFSEGZXBRRJDZAW-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.98
Rot. Bonds9

About 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid

4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 122067616) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID122067616
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
SMILESCOCc1ccc(OC)c(S(=O)(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H19NO6S/c1-19-9-10-5-6-11(20-2)12(8-10)21(17,18)14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyFSEGZXBRRJDZAW-UHFFFAOYSA-N
XLogP0.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
3-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 120820491
(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
CID 122069816
2-methoxy-N-octyl-5-(2-oxopropyl)benzenesulfonamide
CID 15034440
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122071108
2-methoxy-N-(3-methoxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 110300192
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
N-[4-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]butyl]acetamide
CID 110356844
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
5-tert-butyl-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110757529
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid (CID 122067616) is 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid is COCc1ccc(OC)c(S(=O)(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is FSEGZXBRRJDZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-19-9-10-5-6-11(20-2)12(8-10)21(17,18)14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16).
What are the key properties of 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid?
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 122067616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).