ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate

C33H43N5O8S — CID 90794440

About ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate

ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate (PubChem CID 90794440) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
• PubChem CID: 90794440
• Molecular Formula: C33H43N5O8S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.28
• IUPAC Name: ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
• SMILES: CCOC(=O)NN=C(C(=O)Nc1cc(C(C)(C)C)cc(NS(C)(=O)=O)c1OC)c1ccc(OCCN2CCOCC2)c2ccccc12
• InChI: InChI=1S/C33H43N5O8S/c1-7-45-32(40)36-35-29(31(39)34-26-20-22(33(2,3)4)21-27(30(26)43-5)37-47(6,41)42)25-12-13-28(24-11-9-8-10-23(24)25)46-19-16-38-14-17-44-18-15-38/h8-13,20-21,37H,7,14-19H2,1-6H3,(H,34,39)(H,36,40)
• InChIKey: MVRAUTPJEMMGDO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 156.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?

The IUPAC name of ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate (CID 90794440) is ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate.

What is the SMILES notation for ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?

The canonical SMILES for ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate is CCOC(=O)NN=C(C(=O)Nc1cc(C(C)(C)C)cc(NS(C)(=O)=O)c1OC)c1ccc(OCCN2CCOCC2)c2ccccc12.

What is the InChIKey of ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?

The InChIKey is MVRAUTPJEMMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-7-45-32(40)36-35-29(31(39)34-26-20-22(33(2,3)4)21-27(30(26)43-5)37-47(6,41)42)25-12-13-28(24-11-9-8-10-23(24)25)46-19-16-38-14-17-44-18-15-38/h8-13,20-21,37H,7,14-19H2,1-6H3,(H,34,39)(H,36,40).

What are the key properties of ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?

ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate has a molecular weight of 669.80 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate is sourced from PubChem (CID 90794440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).