4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid

C23H24N2O4S — CID 18512178

IUPAC4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-21(24-30(2,28)29)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(26)27/h3-14,24H,15-16H2,1-2H3,(H,26,27)
InChIKeyYHSFJKJFHFWUCK-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.27
Rot. Bonds8

About 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid

4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid (PubChem CID 18512178) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid
PubChem CID18512178
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-21(24-30(2,28)29)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(26)27/h3-14,24H,15-16H2,1-2H3,(H,26,27)
InChIKeyYHSFJKJFHFWUCK-UHFFFAOYSA-N
XLogP4.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid (CID 18512178) is 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid?
The InChIKey is YHSFJKJFHFWUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-17-21(24-30(2,28)29)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(14-12-19)23(26)27/h3-14,24H,15-16H2,1-2H3,(H,26,27).
What are the key properties of 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid?
4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 18512178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).