2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid

C14H22N2O5S — CID 99983659

IUPAC2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
SMILESCC(C)(C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)16-12-6-5-10(9-11(12)13(18)19)22(20,21)15-7-4-8-17/h5-6,9,15-17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeySSVBQCLQHBLWFU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.26
Rot. Bonds7

About 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid

2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid (PubChem CID 99983659) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
PubChem CID99983659
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
SMILESCC(C)(C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)16-12-6-5-10(9-11(12)13(18)19)22(20,21)15-7-4-8-17/h5-6,9,15-17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeySSVBQCLQHBLWFU-UHFFFAOYSA-N
XLogP1.26
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-(benzylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983555
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid (CID 99983659) is 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid is CC(C)(C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
The InChIKey is SSVBQCLQHBLWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-14(2,3)16-12-6-5-10(9-11(12)13(18)19)22(20,21)15-7-4-8-17/h5-6,9,15-17H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid?
2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99983659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).