5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid

C12H16ClNO6S — CID 63290355

IUPAC5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO6S/c1-19-4-3-5-21(17,18)14-10-7-11(20-2)8(12(15)16)6-9(10)13/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyIEDFCMOCLISYPW-UHFFFAOYSA-N
MW337.78 g/mol
LogP1.83
Rot. Bonds8

About 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid

5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid (PubChem CID 63290355) has the molecular formula C12H16ClNO6S and a molecular weight of 337.78 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
PubChem CID63290355
Molecular FormulaC12H16ClNO6S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO6S/c1-19-4-3-5-21(17,18)14-10-7-11(20-2)8(12(15)16)6-9(10)13/h6-7,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyIEDFCMOCLISYPW-UHFFFAOYSA-N
XLogP1.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 51.83
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

5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455915
4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075
5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79271305
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43614478
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63289857
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
3-chloro-4-(3-methoxypropylsulfonylamino)benzenesulfonamide
CID 63290463

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid (CID 63290355) is 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid is COCCCS(=O)(=O)Nc1cc(OC)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid?
The InChIKey is IEDFCMOCLISYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO6S/c1-19-4-3-5-21(17,18)14-10-7-11(20-2)8(12(15)16)6-9(10)13/h6-7,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid?
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid has a molecular weight of 337.78 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid is sourced from PubChem (CID 63290355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).