2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

C16H24N2O6S — CID 133144403

IUPAC2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCOCC(C)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O6S/c1-11(10-23-2)18-15-6-5-13(8-14(15)16(19)20)25(21,22)17-9-12-4-3-7-24-12/h5-6,8,11-12,17-18H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyHLBSKKFMRVRACK-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.29
Rot. Bonds9

About 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 133144403) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID133144403
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCOCC(C)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C16H24N2O6S/c1-11(10-23-2)18-15-6-5-13(8-14(15)16(19)20)25(21,22)17-9-12-4-3-7-24-12/h5-6,8,11-12,17-18H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyHLBSKKFMRVRACK-UHFFFAOYSA-N
XLogP1.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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

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Related Compounds

2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985676
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
5-[[(2S)-oxolan-2-yl]methylsulfamoyl]-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99985657
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982781
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (CID 133144403) is 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is COCC(C)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is HLBSKKFMRVRACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11(10-23-2)18-15-6-5-13(8-14(15)16(19)20)25(21,22)17-9-12-4-3-7-24-12/h5-6,8,11-12,17-18H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 372.44 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 133144403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).