3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid

C20H26N2O4S — CID 99980524

IUPAC3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-3-4-8-13-21-27(25,26)19-14-17(20(23)24)11-12-18(19)22-15(2)16-9-6-5-7-10-16/h5-7,9-12,14-15,21-22H,3-4,8,13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyZDNZAAWZOWPQLG-OAHLLOKOSA-N
MW390.51 g/mol
LogP4.03
Rot. Bonds10

About 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid

3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid (PubChem CID 99980524) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
PubChem CID99980524
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O4S/c1-3-4-8-13-21-27(25,26)19-14-17(20(23)24)11-12-18(19)22-15(2)16-9-6-5-7-10-16/h5-7,9-12,14-15,21-22H,3-4,8,13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyZDNZAAWZOWPQLG-OAHLLOKOSA-N
XLogP4.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103

Frequently Asked Questions

What is the IUPAC name of 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid (CID 99980524) is 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid is CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1.
What is the InChIKey of 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The InChIKey is ZDNZAAWZOWPQLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-4-8-13-21-27(25,26)19-14-17(20(23)24)11-12-18(19)22-15(2)16-9-6-5-7-10-16/h5-7,9-12,14-15,21-22H,3-4,8,13H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid has a molecular weight of 390.51 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99980524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).