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

C23H30FN3O3S — CID 11852482

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
SMILESC=Cc1cc([C@@H](C)NC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-7-17-12-18(13-20(24)21(17)27-31(6,29)30)15(2)26-22(28)25-14-16-8-10-19(11-9-16)23(3,4)5/h7-13,15,27H,1,14H2,2-6H3,(H2,25,26,28)/t15-/m1/s1
InChIKeyRAGRPLFHLXBFCQ-OAHLLOKOSA-N
MW447.58 g/mol
LogP4.70
Rot. Bonds7

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

1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea (PubChem CID 11852482) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
PubChem CID11852482
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
SMILESC=Cc1cc([C@@H](C)NC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-7-17-12-18(13-20(24)21(17)27-31(6,29)30)15(2)26-22(28)25-14-16-8-10-19(11-9-16)23(3,4)5/h7-13,15,27H,1,14H2,2-6H3,(H2,25,26,28)/t15-/m1/s1
InChIKeyRAGRPLFHLXBFCQ-OAHLLOKOSA-N
XLogP4.70
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea
CID 143296274
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
CID 11190458
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
1-[3-ethenyl-4-(methanesulfonamido)phenyl]ethylcarbamic acid
CID 162230709
N-[(4-tert-butylphenyl)methyl]-2-[4-(methanesulfonamido)-3-methoxyphenyl]propanamide
CID 11384576
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea (CID 11852482) is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea is C=Cc1cc([C@@H](C)NC(=O)NCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea?
The InChIKey is RAGRPLFHLXBFCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-7-17-12-18(13-20(24)21(17)27-31(6,29)30)15(2)26-22(28)25-14-16-8-10-19(11-9-16)23(3,4)5/h7-13,15,27H,1,14H2,2-6H3,(H2,25,26,28)/t15-/m1/s1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea?
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea has a molecular weight of 447.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea is sourced from PubChem (CID 11852482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).