ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate

C32H40N4O5S — CID 176987563

About ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate

ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate (PubChem CID 176987563) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
• PubChem CID: 176987563
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN(CC(C)C)S(=O)(=O)c2ccccc2C)c1)c1cc(OC)c2c(c1)nnn2C
• InChI: InChI=1S/C32H40N4O5S/c1-8-41-31(37)18-27(25-16-28-32(29(17-25)40-7)35(6)34-33-28)24-14-13-22(4)26(15-24)20-36(19-21(2)3)42(38,39)30-12-10-9-11-23(30)5/h9-17,21,27H,8,18-20H2,1-7H3
• InChIKey: KRCMZJMKAGNVAA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate?

The IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate (CID 176987563) is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN(CC(C)C)S(=O)(=O)c2ccccc2C)c1)c1cc(OC)c2c(c1)nnn2C.

What is the InChIKey of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate?

The InChIKey is KRCMZJMKAGNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-8-41-31(37)18-27(25-16-28-32(29(17-25)40-7)35(6)34-33-28)24-14-13-22(4)26(15-24)20-36(19-21(2)3)42(38,39)30-12-10-9-11-23(30)5/h9-17,21,27H,8,18-20H2,1-7H3.

What are the key properties of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate?

ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate has a molecular weight of 592.76 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 176987563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).