3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid

C15H24N2O5S — CID 99978782

IUPAC3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO
InChIInChI=1S/C15H24N2O5S/c1-3-5-11(2)17-13-7-6-12(15(19)20)10-14(13)23(21,22)16-8-4-9-18/h6-7,10-11,16-18H,3-5,8-9H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyVROWVQUANWNNMJ-LLVKDONJSA-N
MW344.43 g/mol
LogP1.65
Rot. Bonds10

About 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid

3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid (PubChem CID 99978782) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
PubChem CID99978782
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid
SMILESCCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO
InChIInChI=1S/C15H24N2O5S/c1-3-5-11(2)17-13-7-6-12(15(19)20)10-14(13)23(21,22)16-8-4-9-18/h6-7,10-11,16-18H,3-5,8-9H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyVROWVQUANWNNMJ-LLVKDONJSA-N
XLogP1.65
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.65
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

3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
4-(butan-2-ylamino)-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 132650655
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The IUPAC name of 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid (CID 99978782) is 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid is CCC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO.
What is the InChIKey of 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
The InChIKey is VROWVQUANWNNMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-3-5-11(2)17-13-7-6-12(15(19)20)10-14(13)23(21,22)16-8-4-9-18/h6-7,10-11,16-18H,3-5,8-9H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid?
3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid has a molecular weight of 344.43 g/mol, XLogP of 1.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfamoyl)-4-[[(2R)-pentan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99978782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).