2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid

C16H24N2O6S — CID 99985482

IUPAC2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O6S/c1-23-8-3-7-17-15-6-5-13(10-14(15)16(19)20)25(21,22)18-11-12-4-2-9-24-12/h5-6,10,12,17-18H,2-4,7-9,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyUNRVBAYJTLIDGZ-LBPRGKRZSA-N
MW372.44 g/mol
LogP1.29
Rot. Bonds10

About 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid

2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 99985482) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID99985482
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O6S/c1-23-8-3-7-17-15-6-5-13(10-14(15)16(19)20)25(21,22)18-11-12-4-2-9-24-12/h5-6,10,12,17-18H,2-4,7-9,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyUNRVBAYJTLIDGZ-LBPRGKRZSA-N
XLogP1.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid 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

2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133144403
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985676
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid (CID 99985482) is 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is COCCCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is UNRVBAYJTLIDGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-23-8-3-7-17-15-6-5-13(10-14(15)16(19)20)25(21,22)18-11-12-4-2-9-24-12/h5-6,10,12,17-18H,2-4,7-9,11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid?
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 372.44 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 99985482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).