5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid

C31H36F2N4O6S — CID 67038647

About 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid

5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid (PubChem CID 67038647) has the molecular formula C31H36F2N4O6S and a molecular weight of 630.71 g/mol. Its IUPAC name is 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
• PubChem CID: 67038647
• Molecular Formula: C31H36F2N4O6S
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.23
• IUPAC Name: 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
• SMILES: CCCCN(C(=O)Nc1cc(C(=O)O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C31H36F2N4O6S/c1-3-4-15-37(31(40)34-29-18-26(30(38)39)27(32)19-28(29)33)23-13-16-36(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)35-44(2,41)42/h5-12,18-19,23,35H,3-4,13-17,20H2,1-2H3,(H,34,40)(H,38,39)
• InChIKey: HVDLPRUMFCUARS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid?

The IUPAC name of 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid (CID 67038647) is 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid.

What is the SMILES notation for 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid?

The canonical SMILES for 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid is CCCCN(C(=O)Nc1cc(C(=O)O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid?

The InChIKey is HVDLPRUMFCUARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O6S/c1-3-4-15-37(31(40)34-29-18-26(30(38)39)27(32)19-28(29)33)23-13-16-36(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)35-44(2,41)42/h5-12,18-19,23,35H,3-4,13-17,20H2,1-2H3,(H,34,40)(H,38,39).

What are the key properties of 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid?

5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid has a molecular weight of 630.71 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 67038647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).