1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea

C22H28FN3O2S — CID 143296274

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea
SMILESC=Cc1cc(CNC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)=O
InChIInChI=1S/C22H28FN3O2S/c1-6-17-11-16(12-19(23)20(17)26-29(5)28)14-25-21(27)24-13-15-7-9-18(10-8-15)22(2,3)4/h6-12,26H,1,13-14H2,2-5H3,(H2,24,25,27)
InChIKeyKLLKIEFNIZIOTR-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.47
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea

1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea (PubChem CID 143296274) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea
PubChem CID143296274
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea
SMILESC=Cc1cc(CNC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)=O
InChIInChI=1S/C22H28FN3O2S/c1-6-17-11-16(12-19(23)20(17)26-29(5)28)14-25-21(27)24-13-15-7-9-18(10-8-15)22(2,3)4/h6-12,26H,1,13-14H2,2-5H3,(H2,24,25,27)
InChIKeyKLLKIEFNIZIOTR-UHFFFAOYSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
CID 11852482
N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide
CID 158351393
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
4-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]carbamoylamino]methyl]benzoic acid
CID 122021116
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea (CID 143296274) is 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea is C=Cc1cc(CNC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)=O.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea?
The InChIKey is KLLKIEFNIZIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-6-17-11-16(12-19(23)20(17)26-29(5)28)14-25-21(27)24-13-15-7-9-18(10-8-15)22(2,3)4/h6-12,26H,1,13-14H2,2-5H3,(H2,24,25,27).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea?
1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea has a molecular weight of 417.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea is sourced from PubChem (CID 143296274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).