[1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate

C33H33N3O6S — CID 170629988

About [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate

[1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate (PubChem CID 170629988) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate.

Molecular Properties

• Compound Name: [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate
• PubChem CID: 170629988
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate
• SMILES: CNCCCN(C)C(=O)Oc1ccc2ccccc2c1-c1cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2c1O
• InChI: InChI=1S/C33H33N3O6S/c1-34-19-8-20-36(2)33(38)42-30-18-13-22-9-4-5-10-25(22)31(30)28-21-29(26-11-6-7-12-27(26)32(28)37)35-43(39,40)24-16-14-23(41-3)15-17-24/h4-7,9-18,21,34-35,37H,8,19-20H2,1-3H3
• InChIKey: AOMJEEXUIZRAHV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate?

The IUPAC name of [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate (CID 170629988) is [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate.

What is the SMILES notation for [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate?

The canonical SMILES for [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate is CNCCCN(C)C(=O)Oc1ccc2ccccc2c1-c1cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2c1O.

What is the InChIKey of [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate?

The InChIKey is AOMJEEXUIZRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-34-19-8-20-36(2)33(38)42-30-18-13-22-9-4-5-10-25(22)31(30)28-21-29(26-11-6-7-12-27(26)32(28)37)35-43(39,40)24-16-14-23(41-3)15-17-24/h4-7,9-18,21,34-35,37H,8,19-20H2,1-3H3.

What are the key properties of [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate?

[1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate has a molecular weight of 599.71 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]naphthalen-2-yl] N-methyl-N-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 170629988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).