3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

C19H24N2O5S — CID 99978937

IUPAC3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-14(15-7-4-3-5-8-15)21-17-10-9-16(19(22)23)13-18(17)27(24,25)20-11-6-12-26-2/h3-5,7-10,13-14,20-21H,6,11-12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyWXZODCYGRLQRDY-AWEZNQCLSA-N
MW392.48 g/mol
LogP2.87
Rot. Bonds10

About 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (PubChem CID 99978937) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
PubChem CID99978937
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O5S/c1-14(15-7-4-3-5-8-15)21-17-10-9-16(19(22)23)13-18(17)27(24,25)20-11-6-12-26-2/h3-5,7-10,13-14,20-21H,6,11-12H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyWXZODCYGRLQRDY-AWEZNQCLSA-N
XLogP2.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.87
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

3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (CID 99978937) is 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)c1ccccc1.
What is the InChIKey of 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The InChIKey is WXZODCYGRLQRDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-14(15-7-4-3-5-8-15)21-17-10-9-16(19(22)23)13-18(17)27(24,25)20-11-6-12-26-2/h3-5,7-10,13-14,20-21H,6,11-12H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid has a molecular weight of 392.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99978937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).