4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid

C19H20N2O5S — CID 45339588

IUPAC4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(25,26)21-12-2-3-17(21)18(22)20-15-8-6-14(7-9-15)19(23)24/h4-11,17H,2-3,12H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyDIGWVYKSMJRYEM-KRWDZBQOSA-N
MW388.45 g/mol
LogP2.49
Rot. Bonds5

About 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 45339588) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID45339588
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(25,26)21-12-2-3-17(21)18(22)20-15-8-6-14(7-9-15)19(23)24/h4-11,17H,2-3,12H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyDIGWVYKSMJRYEM-KRWDZBQOSA-N
XLogP2.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 45339588) is 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is DIGWVYKSMJRYEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-4-10-16(11-5-13)27(25,26)21-12-2-3-17(21)18(22)20-15-8-6-14(7-9-15)19(23)24/h4-11,17H,2-3,12H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 388.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 45339588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).