N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide

C31H41N3O2S — CID 137459166

About N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459166) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 137459166
• Molecular Formula: C31H41N3O2S
• Molecular Weight: 519.76 g/mol
• Exact Mass: 519.29
• IUPAC Name: N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: Cc1ccc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1C
• InChI: InChI=1S/C31H41N3O2S/c1-20(2)28-16-26(25-12-9-22(5)23(6)15-25)17-29(21(3)4)30(28)18-31(35)33-37(32,36)27-13-10-24(11-14-27)19-34(7)8/h9-17,20-21H,18-19H2,1-8H3,(H2,32,33,35,36)
• InChIKey: NIRPBLZQMKSXKE-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 75.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459166) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is Cc1ccc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1C.

What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is NIRPBLZQMKSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2S/c1-20(2)28-16-26(25-12-9-22(5)23(6)15-25)17-29(21(3)4)30(28)18-31(35)33-37(32,36)27-13-10-24(11-14-27)19-34(7)8/h9-17,20-21H,18-19H2,1-8H3,(H2,32,33,35,36).

What are the key properties of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 519.76 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3,4-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).