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

C30H38FN3O2S — CID 137459365

IUPACN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1ccc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1F
InChIInChI=1S/C30H38FN3O2S/c1-19(2)26-14-24(23-11-8-21(5)29(31)16-23)15-27(20(3)4)28(26)17-30(35)33-37(32,36)25-12-9-22(10-13-25)18-34(6)7/h8-16,19-20H,17-18H2,1-7H3,(H2,32,33,35,36)
InChIKeyWGDTZYJJIFPSLZ-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.58
Rot. Bonds8

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

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459365) has the molecular formula C30H38FN3O2S and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459365
Molecular FormulaC30H38FN3O2S
Molecular Weight523.72 g/mol
Exact Mass523.27
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1ccc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1F
InChIInChI=1S/C30H38FN3O2S/c1-19(2)26-14-24(23-11-8-21(5)29(31)16-23)15-27(20(3)4)28(26)17-30(35)33-37(32,36)25-12-9-22(10-13-25)18-34(6)7/h8-16,19-20H,17-18H2,1-7H3,(H2,32,33,35,36)
InChIKeyWGDTZYJJIFPSLZ-UHFFFAOYSA-N
XLogP6.58
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459365) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-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)cc1F.
What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is WGDTZYJJIFPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2S/c1-19(2)26-14-24(23-11-8-21(5)29(31)16-23)15-27(20(3)4)28(26)17-30(35)33-37(32,36)25-12-9-22(10-13-25)18-34(6)7/h8-16,19-20H,17-18H2,1-7H3,(H2,32,33,35,36).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 523.72 g/mol, XLogP of 6.58, 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-fluoro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).