2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid

C14H22N2O6S — CID 99986909

IUPAC2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
SMILESCOCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O
InChIInChI=1S/C14H22N2O6S/c1-10(9-22-3)16-23(19,20)11-4-5-13(15-6-7-21-2)12(8-11)14(17)18/h4-5,8,10,15-16H,6-7,9H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeySJSHXBJLDZCMNT-JTQLQIEISA-N
MW346.41 g/mol
LogP0.76
Rot. Bonds10

About 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid

2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 99986909) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
PubChem CID99986909
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
SMILESCOCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O
InChIInChI=1S/C14H22N2O6S/c1-10(9-22-3)16-23(19,20)11-4-5-13(15-6-7-21-2)12(8-11)14(17)18/h4-5,8,10,15-16H,6-7,9H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeySJSHXBJLDZCMNT-JTQLQIEISA-N
XLogP0.76
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99988329
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid (CID 99986909) is 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid is COCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O.
What is the InChIKey of 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is SJSHXBJLDZCMNT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-10(9-22-3)16-23(19,20)11-4-5-13(15-6-7-21-2)12(8-11)14(17)18/h4-5,8,10,15-16H,6-7,9H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid?
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 0.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99986909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).