1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

C31H33ClN6O4S — CID 66814223

About 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (PubChem CID 66814223) has the molecular formula C31H33ClN6O4S and a molecular weight of 621.16 g/mol. Its IUPAC name is 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• PubChem CID: 66814223
• Molecular Formula: C31H33ClN6O4S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.20
• IUPAC Name: 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• SMILES: Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4Cl)nc3)CC2)cn1
• InChI: InChI=1S/C31H33ClN6O4S/c1-22-8-10-25(20-33-22)35-31(39)38(26-6-4-3-5-7-26)27-14-16-37(17-15-27)21-23-9-13-30(34-19-23)42-29-12-11-24(18-28(29)32)36-43(2,40)41/h3-13,18-20,27,36H,14-17,21H2,1-2H3,(H,35,39)
• InChIKey: HZSWTYPGIRXJMP-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The IUPAC name of 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (CID 66814223) is 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

What is the SMILES notation for 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The canonical SMILES for 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4Cl)nc3)CC2)cn1.

What is the InChIKey of 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The InChIKey is HZSWTYPGIRXJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4S/c1-22-8-10-25(20-33-22)35-31(39)38(26-6-4-3-5-7-26)27-14-16-37(17-15-27)21-23-9-13-30(34-19-23)42-29-12-11-24(18-28(29)32)36-43(2,40)41/h3-13,18-20,27,36H,14-17,21H2,1-2H3,(H,35,39).

What are the key properties of 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea has a molecular weight of 621.16 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is sourced from PubChem (CID 66814223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).