N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

C23H30FN3O2S — CID 137459033

IUPACN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C23H30FN3O2S/c1-15(2)20-11-18(24)12-21(17-7-8-17)22(20)13-23(28)26-30(25,29)19-9-5-16(6-10-19)14-27(3)4/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H2,25,26,28,29)
InChIKeyOQHBLFAOTUJXQX-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.36
Rot. Bonds7

About N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (PubChem CID 137459033) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
PubChem CID137459033
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC NameN-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C23H30FN3O2S/c1-15(2)20-11-18(24)12-21(17-7-8-17)22(20)13-23(28)26-30(25,29)19-9-5-16(6-10-19)14-27(3)4/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H2,25,26,28,29)
InChIKeyOQHBLFAOTUJXQX-UHFFFAOYSA-N
XLogP4.36
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.36
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-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide (CID 137459033) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is CC(C)c1cc(F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
The InChIKey is OQHBLFAOTUJXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-15(2)20-11-18(24)12-21(17-7-8-17)22(20)13-23(28)26-30(25,29)19-9-5-16(6-10-19)14-27(3)4/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H2,25,26,28,29).
What are the key properties of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide?
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide has a molecular weight of 431.58 g/mol, XLogP of 4.36, 7 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-(2-cyclopropyl-4-fluoro-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 137459033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).