1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea

C32H36FN7O4S — CID 67334353

About 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea

1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea (PubChem CID 67334353) has the molecular formula C32H36FN7O4S and a molecular weight of 633.75 g/mol. Its IUPAC name is 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 67334353
• Molecular Formula: C32H36FN7O4S
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.25
• IUPAC Name: 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea
• SMILES: Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(=O)(=O)N(C)C)cc4)nc3)CC2)cn1
• InChI: InChI=1S/C32H36FN7O4S/c1-23-7-9-27(21-34-23)36-32(41)40(29-6-4-5-25(33)19-29)28-15-17-39(18-16-28)22-24-8-14-31(35-20-24)44-30-12-10-26(11-13-30)37-45(42,43)38(2)3/h4-14,19-21,28,37H,15-18,22H2,1-3H3,(H,36,41)
• InChIKey: ZOVPNZPBFQMLJZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea (CID 67334353) is 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(=O)(=O)N(C)C)cc4)nc3)CC2)cn1.

What is the InChIKey of 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is ZOVPNZPBFQMLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O4S/c1-23-7-9-27(21-34-23)36-32(41)40(29-6-4-5-25(33)19-29)28-15-17-39(18-16-28)22-24-8-14-31(35-20-24)44-30-12-10-26(11-13-30)37-45(42,43)38(2)3/h4-14,19-21,28,37H,15-18,22H2,1-3H3,(H,36,41).

What are the key properties of 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea?

1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 633.75 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 67334353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).