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

C35H37ClN4O5S — CID 58320568

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

3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (PubChem CID 58320568) has the molecular formula C35H37ClN4O5S and a molecular weight of 661.22 g/mol. Its IUPAC name is 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.

Molecular Properties

• Compound Name: 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
• PubChem CID: 58320568
• Molecular Formula: C35H37ClN4O5S
• Molecular Weight: 661.22 g/mol
• Exact Mass: 660.22
• IUPAC Name: 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
• SMILES: CCC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(CS(C)(=O)=O)cc4)nc3)CC2)ccc1Cl
• InChI: InChI=1S/C35H37ClN4O5S/c1-3-33(41)31-21-27(12-15-32(31)36)38-35(42)40(28-7-5-4-6-8-28)29-17-19-39(20-18-29)23-26-11-16-34(37-22-26)45-30-13-9-25(10-14-30)24-46(2,43)44/h4-16,21-22,29H,3,17-20,23-24H2,1-2H3,(H,38,42)
• InChIKey: WBFDHIBOOLVIOP-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.22
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (CID 58320568) is 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.

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

The canonical SMILES for 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is CCC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(CS(C)(=O)=O)cc4)nc3)CC2)ccc1Cl.

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

The InChIKey is WBFDHIBOOLVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O5S/c1-3-33(41)31-21-27(12-15-32(31)36)38-35(42)40(28-7-5-4-6-8-28)29-17-19-39(20-18-29)23-26-11-16-34(37-22-26)45-30-13-9-25(10-14-30)24-46(2,43)44/h4-16,21-22,29H,3,17-20,23-24H2,1-2H3,(H,38,42).

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

3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea has a molecular weight of 661.22 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is sourced from PubChem (CID 58320568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).