5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide

C31H38ClFN6O5S — CID 66813780

About 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide

5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide (PubChem CID 66813780) has the molecular formula C31H38ClFN6O5S and a molecular weight of 661.20 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide
• PubChem CID: 66813780
• Molecular Formula: C31H38ClFN6O5S
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide
• SMILES: CCCCN(C(=O)Nc1cc(C(N)=O)c(Cl)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(=O)(=O)CC)cc3)nc2)CC1
• InChI: InChI=1S/C31H38ClFN6O5S/c1-3-5-14-39(31(41)36-28-17-25(30(34)40)26(32)18-27(28)33)23-12-15-38(16-13-23)20-21-6-11-29(35-19-21)44-24-9-7-22(8-10-24)37-45(42,43)4-2/h6-11,17-19,23,37H,3-5,12-16,20H2,1-2H3,(H2,34,40)(H,36,41)
• InChIKey: QLFUOCYEFCIOAV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide?

The IUPAC name of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide (CID 66813780) is 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide.

What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide?

The canonical SMILES for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(Cl)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(=O)(=O)CC)cc3)nc2)CC1.

What is the InChIKey of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide?

The InChIKey is QLFUOCYEFCIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6O5S/c1-3-5-14-39(31(41)36-28-17-25(30(34)40)26(32)18-27(28)33)23-12-15-38(16-13-23)20-21-6-11-29(35-19-21)44-24-9-7-22(8-10-24)37-45(42,43)4-2/h6-11,17-19,23,37H,3-5,12-16,20H2,1-2H3,(H2,34,40)(H,36,41).

What are the key properties of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide?

5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide has a molecular weight of 661.20 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 66813780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).