[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

C25H35N3O8S — CID 22095153

About [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (PubChem CID 22095153) has the molecular formula C25H35N3O8S and a molecular weight of 537.64 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
• PubChem CID: 22095153
• Molecular Formula: C25H35N3O8S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.21
• IUPAC Name: [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2ccc(C3OCCO3)c(OCOC)c2)c(C)c1
• InChI: InChI=1S/C25H35N3O8S/c1-5-28(11-10-26-37(4,30)31)20-7-9-22(18(2)14-20)27-25(29)35-16-19-6-8-21(24-33-12-13-34-24)23(15-19)36-17-32-3/h6-9,14-15,24,26H,5,10-13,16-17H2,1-4H3,(H,27,29)
• InChIKey: CKXDABFVPUILSU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The IUPAC name of [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (CID 22095153) is [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

What is the SMILES notation for [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The canonical SMILES for [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is CCN(CCNS(C)(=O)=O)c1ccc(NC(=O)OCc2ccc(C3OCCO3)c(OCOC)c2)c(C)c1.

What is the InChIKey of [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The InChIKey is CKXDABFVPUILSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O8S/c1-5-28(11-10-26-37(4,30)31)20-7-9-22(18(2)14-20)27-25(29)35-16-19-6-8-21(24-33-12-13-34-24)23(15-19)36-17-32-3/h6-9,14-15,24,26H,5,10-13,16-17H2,1-4H3,(H,27,29).

What are the key properties of [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 537.64 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 22095153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).