2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde

C23H33F3N2O4S2 — CID 153389676

IUPAC2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde
SMILESCCCc1cc(OC(F)F)cc(CCC)c1CC=O.CN=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C15H20F2O2.C8H13FN2O2S2/c1-3-5-11-9-13(19-15(16)17)10-12(6-4-2)14(11)7-8-18;1-8(2,12)6-4-5(9)7(14-6)15(10,13)11-3/h8-10,15H,3-7H2,1-2H3;4,12H,1-3H3,(H2,10,11,13)
InChIKeyDNDNOCPDNGTWHK-UHFFFAOYSA-N
MW522.66 g/mol
LogP5.38
Rot. Bonds10

About 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde

2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde (PubChem CID 153389676) has the molecular formula C23H33F3N2O4S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde
PubChem CID153389676
Molecular FormulaC23H33F3N2O4S2
Molecular Weight522.66 g/mol
Exact Mass522.18
IUPAC Name2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde
SMILESCCCc1cc(OC(F)F)cc(CCC)c1CC=O.CN=S(N)(=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C15H20F2O2.C8H13FN2O2S2/c1-3-5-11-9-13(19-15(16)17)10-12(6-4-2)14(11)7-8-18;1-8(2,12)6-4-5(9)7(14-6)15(10,13)11-3/h8-10,15H,3-7H2,1-2H3;4,12H,1-3H3,(H2,10,11,13)
InChIKeyDNDNOCPDNGTWHK-UHFFFAOYSA-N
XLogP5.38
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 159393020
2-[5-(S-amino-N-methylsulfinimidoyl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetaldehyde
CID 153389714
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylphenyl)acetamide;sulfane
CID 158722023
2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]-N-[[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
CID 166664924
N-[amino-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
CID 159165921
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
CID 171026289
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146515065
2-[4-[9-butyl-4-(difluoromethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-2-fluorophenyl]acetaldehyde
CID 88867589
2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetaldehyde
CID 153389663
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 157087051
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[4-(difluoromethoxy)-2-ethoxyphenyl]propanal
CID 118834404

Frequently Asked Questions

What is the IUPAC name of 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde?
The IUPAC name of 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde (CID 153389676) is 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde.
What is the SMILES notation for 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde?
The canonical SMILES for 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde is CCCc1cc(OC(F)F)cc(CCC)c1CC=O.CN=S(N)(=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde?
The InChIKey is DNDNOCPDNGTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2.C8H13FN2O2S2/c1-3-5-11-9-13(19-15(16)17)10-12(6-4-2)14(11)7-8-18;1-8(2,12)6-4-5(9)7(14-6)15(10,13)11-3/h8-10,15H,3-7H2,1-2H3;4,12H,1-3H3,(H2,10,11,13).
What are the key properties of 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde?
2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde has a molecular weight of 522.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol;2-[4-(difluoromethoxy)-2,6-dipropylphenyl]acetaldehyde is sourced from PubChem (CID 153389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).