3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid

C19H20N2O6S — CID 1310240

IUPAC3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20N2O6S/c1-27-16-8-7-13(12-17(16)28(25,26)21-9-2-3-10-21)18(22)20-15-6-4-5-14(11-15)19(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyFGJJUZRLEVRCQN-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.43
Rot. Bonds6

About 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid

3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 1310240) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID1310240
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H20N2O6S/c1-27-16-8-7-13(12-17(16)28(25,26)21-9-2-3-10-21)18(22)20-15-6-4-5-14(11-15)19(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyFGJJUZRLEVRCQN-UHFFFAOYSA-N
XLogP2.43
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Diethylsulfonamide Derivative, 13h
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Diethylsulfonamide Derivative, 13g
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid (CID 1310240) is 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid is COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is FGJJUZRLEVRCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-27-16-8-7-13(12-17(16)28(25,26)21-9-2-3-10-21)18(22)20-15-6-4-5-14(11-15)19(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid?
3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 404.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 1310240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).