4-[4-(benzylamino)phenyl]sulfonylbenzoic acid

C20H17NO4S — CID 21178236

IUPAC4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(NCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17NO4S/c22-20(23)16-6-10-18(11-7-16)26(24,25)19-12-8-17(9-13-19)21-14-15-4-2-1-3-5-15/h1-13,21H,14H2,(H,22,23)
InChIKeyPVPRSVRPDDZUKH-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.83
Rot. Bonds6

About 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid

4-[4-(benzylamino)phenyl]sulfonylbenzoic acid (PubChem CID 21178236) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
PubChem CID21178236
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(NCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17NO4S/c22-20(23)16-6-10-18(11-7-16)26(24,25)19-12-8-17(9-13-19)21-14-15-4-2-1-3-5-15/h1-13,21H,14H2,(H,22,23)
InChIKeyPVPRSVRPDDZUKH-UHFFFAOYSA-N
XLogP3.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid (CID 21178236) is 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc(NCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid?
The InChIKey is PVPRSVRPDDZUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-20(23)16-6-10-18(11-7-16)26(24,25)19-12-8-17(9-13-19)21-14-15-4-2-1-3-5-15/h1-13,21H,14H2,(H,22,23).
What are the key properties of 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid?
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 21178236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).