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

C31H38ClFN6O5S — CID 59682469

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

5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide (PubChem CID 59682469) has the molecular formula C31H38ClFN6O5S and a molecular weight of 661.20 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide
• PubChem CID: 59682469
• Molecular Formula: C31H38ClFN6O5S
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-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(C)(=O)=O)cc3C)nc2)CC1
• InChI: InChI=1S/C31H38ClFN6O5S/c1-4-5-12-39(31(41)36-27-16-24(30(34)40)25(32)17-26(27)33)23-10-13-38(14-11-23)19-21-6-9-29(35-18-21)44-28-8-7-22(15-20(28)2)37-45(3,42)43/h6-9,15-18,23,37H,4-5,10-14,19H2,1-3H3,(H2,34,40)(H,36,41)
• InChIKey: OTKXZNHWMHGDSA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide (CID 59682469) is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide.

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

The canonical SMILES for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-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(C)(=O)=O)cc3C)nc2)CC1.

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

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

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

5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide has a molecular weight of 661.20 g/mol, XLogP of 5.74, 12 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-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 59682469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).