N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide

C34H44F2N4O5S2 — CID 158351393

IUPACN-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide
SMILESC=Cc1cc(CN)cc(F)c1NS(C)(=O)=O.C=Cc1cc(CNC(=O)C(C)Cc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C24H31FN2O3S.C10H13FN2O2S/c1-7-19-13-18(14-21(25)22(19)27-31(6,29)30)15-26-23(28)16(2)12-17-8-10-20(11-9-17)24(3,4)5;1-3-8-4-7(6-12)5-9(11)10(8)13-16(2,14)15/h7-11,13-14,16,27H,1,12,15H2,2-6H3,(H,26,28);3-5,13H,1,6,12H2,2H3
InChIKeyGSJAEHKCYXALFS-UHFFFAOYSA-N
MW690.88 g/mol
LogP5.93
Rot. Bonds12

About N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide

N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide (PubChem CID 158351393) has the molecular formula C34H44F2N4O5S2 and a molecular weight of 690.88 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide
PubChem CID158351393
Molecular FormulaC34H44F2N4O5S2
Molecular Weight690.88 g/mol
Exact Mass690.27
IUPAC NameN-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide
SMILESC=Cc1cc(CN)cc(F)c1NS(C)(=O)=O.C=Cc1cc(CNC(=O)C(C)Cc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C24H31FN2O3S.C10H13FN2O2S/c1-7-19-13-18(14-21(25)22(19)27-31(6,29)30)15-26-23(28)16(2)12-17-8-10-20(11-9-17)24(3,4)5;1-3-8-4-7(6-12)5-9(11)10(8)13-16(2,14)15/h7-11,13-14,16,27H,1,12,15H2,2-6H3,(H,26,28);3-5,13H,1,6,12H2,2H3
InChIKeyGSJAEHKCYXALFS-UHFFFAOYSA-N
XLogP5.93
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
1-[(4-tert-butylphenyl)methyl]-3-[[3-ethenyl-5-fluoro-4-(methanesulfinamido)phenyl]methyl]urea
CID 143296274
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-(1,3-benzodioxol-5-yloxy)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69381054
N-[(4-tert-butylphenyl)methyl]-2-[4-(methanesulfonamido)-3-methoxyphenyl]propanamide
CID 11384576
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of 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) is N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide is C=Cc1cc(CN)cc(F)c1NS(C)(=O)=O.C=Cc1cc(CNC(=O)C(C)Cc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide?
The InChIKey is GSJAEHKCYXALFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S.C10H13FN2O2S/c1-7-19-13-18(14-21(25)22(19)27-31(6,29)30)15-26-23(28)16(2)12-17-8-10-20(11-9-17)24(3,4)5;1-3-8-4-7(6-12)5-9(11)10(8)13-16(2,14)15/h7-11,13-14,16,27H,1,12,15H2,2-6H3,(H,26,28);3-5,13H,1,6,12H2,2H3.
What are the key properties of N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide?
N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide has a molecular weight of 690.88 g/mol, XLogP of 5.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 158351393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).