2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid

C18H18N2O5S — CID 1010630

IUPAC2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)(H,22,23)
InChIKeyHFYPVJXWZFFJPG-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.42
Rot. Bonds5

About 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid

2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid (PubChem CID 1010630) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid
PubChem CID1010630
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H18N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)(H,22,23)
InChIKeyHFYPVJXWZFFJPG-UHFFFAOYSA-N
XLogP2.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid (CID 1010630) is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid?
The InChIKey is HFYPVJXWZFFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)(H,22,23).
What are the key properties of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid?
2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 1010630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).