2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

C18H28N2O6S — CID 99986124

IUPAC2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)15-6-7-17(16(11-15)18(21)22)19-12-14-5-3-9-26-14/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyOGSZVBDNCLRFTR-AWEZNQCLSA-N
MW400.50 g/mol
LogP2.07
Rot. Bonds11

About 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (PubChem CID 99986124) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
PubChem CID99986124
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)15-6-7-17(16(11-15)18(21)22)19-12-14-5-3-9-26-14/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyOGSZVBDNCLRFTR-AWEZNQCLSA-N
XLogP2.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid with MolForge

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Related Compounds

4-[[(2R)-oxolan-2-yl]methylamino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980386
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
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
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983421
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (CID 99986124) is 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is CC(C)OCCCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The InChIKey is OGSZVBDNCLRFTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-13(2)25-10-4-8-20-27(23,24)15-6-7-17(16(11-15)18(21)22)19-12-14-5-3-9-26-14/h6-7,11,13-14,19-20H,3-5,8-10,12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid has a molecular weight of 400.50 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).