(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide

C27H32N2O7S — CID 92698426

About (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 92698426) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
• PubChem CID: 92698426
• Molecular Formula: C27H32N2O7S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.19
• IUPAC Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
• SMILES: COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)NS(=O)(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H32N2O7S/c1-33-21-8-6-20(7-9-21)24(29-37(31,32)23-12-10-22(34-2)11-13-23)18-27(30)28-16-15-19-5-14-25(35-3)26(17-19)36-4/h5-14,17,24,29H,15-16,18H2,1-4H3,(H,28,30)/t24-/m0/s1
• InChIKey: HKZRSWLNPLLROG-DEOSSOPVSA-N
• XLogP: 3.49
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide?

The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 92698426) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide.

What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide?

The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)NS(=O)(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide?

The InChIKey is HKZRSWLNPLLROG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-33-21-8-6-20(7-9-21)24(29-37(31,32)23-12-10-22(34-2)11-13-23)18-27(30)28-16-15-19-5-14-25(35-3)26(17-19)36-4/h5-14,17,24,29H,15-16,18H2,1-4H3,(H,28,30)/t24-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide?

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 528.63 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 92698426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).