2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C29H35BrN2O6S2 — CID 4552969

About 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4552969) has the molecular formula C29H35BrN2O6S2 and a molecular weight of 651.65 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4552969
• Molecular Formula: C29H35BrN2O6S2
• Molecular Weight: 651.65 g/mol
• Exact Mass: 650.11
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
• InChI: InChI=1S/C29H35BrN2O6S2/c1-21-6-10-25(39-21)19-31(15-14-22-7-13-27(36-2)28(17-22)37-3)29(33)20-32(18-24-5-4-16-38-24)40(34,35)26-11-8-23(30)9-12-26/h6-13,17,24H,4-5,14-16,18-20H2,1-3H3
• InChIKey: VHCHYSORIXAZEY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4552969) is 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is VHCHYSORIXAZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O6S2/c1-21-6-10-25(39-21)19-31(15-14-22-7-13-27(36-2)28(17-22)37-3)29(33)20-32(18-24-5-4-16-38-24)40(34,35)26-11-8-23(30)9-12-26/h6-13,17,24H,4-5,14-16,18-20H2,1-3H3.

What are the key properties of 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 651.65 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4552969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).