2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

C20H26N2O5S — CID 99986088

IUPAC2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H26N2O5S/c1-15(2)27-12-6-11-22-28(25,26)17-9-10-19(18(13-17)20(23)24)21-14-16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3,(H,23,24)
InChIKeyXHGSGBZDYWWUQN-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.09
Rot. Bonds11

About 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid

2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (PubChem CID 99986088) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
PubChem CID99986088
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H26N2O5S/c1-15(2)27-12-6-11-22-28(25,26)17-9-10-19(18(13-17)20(23)24)21-14-16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3,(H,23,24)
InChIKeyXHGSGBZDYWWUQN-UHFFFAOYSA-N
XLogP3.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983555
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986111
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(1-methoxypropan-2-ylamino)-5-(2-phenylethylsulfamoyl)benzoic acid
CID 132659590
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984785
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid (CID 99986088) is 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is CC(C)OCCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
The InChIKey is XHGSGBZDYWWUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-15(2)27-12-6-11-22-28(25,26)17-9-10-19(18(13-17)20(23)24)21-14-16-7-4-3-5-8-16/h3-5,7-10,13,15,21-22H,6,11-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid?
2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).