N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide

C30H37N3O6S — CID 118709706

About N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide

N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide (PubChem CID 118709706) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide
• PubChem CID: 118709706
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide
• SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)NCCOCCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
• InChI: InChI=1S/C30H37N3O6S/c1-30(2)15-14-24-20-27(12-13-28(24)39-30)40(35,36)33(22-29(34)32-17-19-37-18-16-31)21-23-8-10-26(11-9-23)38-25-6-4-3-5-7-25/h3-13,20H,14-19,21-22,31H2,1-2H3,(H,32,34)
• InChIKey: ZZWCULSLNIIIDP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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 N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide (CID 118709706) is N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)NCCOCCN)Cc3ccc(Oc4ccccc4)cc3)ccc2O1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide?

The InChIKey is ZZWCULSLNIIIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-30(2)15-14-24-20-27(12-13-28(24)39-30)40(35,36)33(22-29(34)32-17-19-37-18-16-31)21-23-8-10-26(11-9-23)38-25-6-4-3-5-7-25/h3-13,20H,14-19,21-22,31H2,1-2H3,(H,32,34).

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide?

N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide has a molecular weight of 567.71 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 118709706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).