ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C27H31Cl2N3O5S — CID 148703778

About ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 148703778) has the molecular formula C27H31Cl2N3O5S and a molecular weight of 580.53 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• PubChem CID: 148703778
• Molecular Formula: C27H31Cl2N3O5S
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.14
• IUPAC Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• SMILES: CCOC(=O)NC1CCc2ccc(OCCCS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H31Cl2N3O5S/c1-3-36-27(33)31-26-10-7-19-6-8-20(37-11-4-12-38(34,35)21-16-30-32(2)17-21)15-22(19)23(26)13-18-5-9-24(28)25(29)14-18/h5-6,8-9,14-17,23,26H,3-4,7,10-13H2,1-2H3,(H,31,33)
• InChIKey: NVWITDUDBALRJT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 148703778) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCCS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The InChIKey is NVWITDUDBALRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O5S/c1-3-36-27(33)31-26-10-7-19-6-8-20(37-11-4-12-38(34,35)21-16-30-32(2)17-21)15-22(19)23(26)13-18-5-9-24(28)25(29)14-18/h5-6,8-9,14-17,23,26H,3-4,7,10-13H2,1-2H3,(H,31,33).

What are the key properties of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 580.53 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 148703778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).