4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

C34H33ClN2O8S — CID 146545503

About 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 146545503) has the molecular formula C34H33ClN2O8S and a molecular weight of 665.16 g/mol. Its IUPAC name is 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
• PubChem CID: 146545503
• Molecular Formula: C34H33ClN2O8S
• Molecular Weight: 665.16 g/mol
• Exact Mass: 664.16
• IUPAC Name: 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC[C@@]3(C=O)CCCc4cc(Cl)ccc43)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C34H33ClN2O8S/c1-43-28-10-5-24(6-11-28)20-36(21-25-7-12-29(44-2)13-8-25)46(41,42)30-14-16-33(32(19-30)37(39)40)45-23-34(22-38)17-3-4-26-18-27(35)9-15-31(26)34/h5-16,18-19,22H,3-4,17,20-21,23H2,1-2H3/t34-/m0/s1
• InChIKey: WQUBIBBJYUYLMS-UMSFTDKQSA-N
• XLogP: 6.51
• TPSA: 125.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.16
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?

The IUPAC name of 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 146545503) is 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?

The canonical SMILES for 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC[C@@]3(C=O)CCCc4cc(Cl)ccc43)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?

The InChIKey is WQUBIBBJYUYLMS-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H33ClN2O8S/c1-43-28-10-5-24(6-11-28)20-36(21-25-7-12-29(44-2)13-8-25)46(41,42)30-14-16-33(32(19-30)37(39)40)45-23-34(22-38)17-3-4-26-18-27(35)9-15-31(26)34/h5-16,18-19,22H,3-4,17,20-21,23H2,1-2H3/t34-/m0/s1.

What are the key properties of 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?

4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 665.16 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 146545503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).