4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

C30H27N3O5S — CID 58128855

IUPAC4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C30H27N3O5S/c34-28(32-30(17-18-30)25-6-2-1-3-7-25)23-11-9-22(10-12-23)20-33(21-26-8-4-5-19-31-26)39(37,38)27-15-13-24(14-16-27)29(35)36/h1-16,19H,17-18,20-21H2,(H,32,34)(H,35,36)
InChIKeyIIYJACYZPVSCTJ-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.59
Rot. Bonds10

About 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 58128855) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID58128855
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C30H27N3O5S/c34-28(32-30(17-18-30)25-6-2-1-3-7-25)23-11-9-22(10-12-23)20-33(21-26-8-4-5-19-31-26)39(37,38)27-15-13-24(14-16-27)29(35)36/h1-16,19H,17-18,20-21H2,(H,32,34)(H,35,36)
InChIKeyIIYJACYZPVSCTJ-UHFFFAOYSA-N
XLogP4.59
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid (CID 58128855) is 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is IIYJACYZPVSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-28(32-30(17-18-30)25-6-2-1-3-7-25)23-11-9-22(10-12-23)20-33(21-26-8-4-5-19-31-26)39(37,38)27-15-13-24(14-16-27)29(35)36/h1-16,19H,17-18,20-21H2,(H,32,34)(H,35,36).
What are the key properties of 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid?
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 58128855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).