N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C32H30BrN3O4S — CID 142214191

About N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 142214191) has the molecular formula C32H30BrN3O4S and a molecular weight of 632.58 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
• PubChem CID: 142214191
• Molecular Formula: C32H30BrN3O4S
• Molecular Weight: 632.58 g/mol
• Exact Mass: 631.11
• IUPAC Name: N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
• SMILES: COc1ccc(Br)cc1S(=O)NC(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
• InChI: InChI=1S/C32H30BrN3O4S/c1-39-29-13-12-28(33)21-31(29)41(38)35-32(37)14-11-26-10-8-24(22-36-17-4-16-34-36)20-30(26)40-18-15-23-7-9-25-5-2-3-6-27(25)19-23/h2-10,12-13,16-17,19-21H,11,14-15,18,22H2,1H3,(H,35,37)
• InChIKey: YCTVBAPYAWYKHH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The IUPAC name of N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 142214191) is N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The canonical SMILES for N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is COc1ccc(Br)cc1S(=O)NC(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.

What is the InChIKey of N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

The InChIKey is YCTVBAPYAWYKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN3O4S/c1-39-29-13-12-28(33)21-31(29)41(38)35-32(37)14-11-26-10-8-24(22-36-17-4-16-34-36)20-30(26)40-18-15-23-7-9-25-5-2-3-6-27(25)19-23/h2-10,12-13,16-17,19-21H,11,14-15,18,22H2,1H3,(H,35,37).

What are the key properties of N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?

N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 632.58 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 142214191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).