N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

C26H24F4N2O3S — CID 165042857

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H24F4N2O3S/c1-17(33)4-5-18-6-8-19(9-7-18)15-32(16-20-10-12-21(13-11-20)31(2)3)36(34,35)23-14-22(27)24(28)26(30)25(23)29/h4-14H,15-16H2,1-3H3/b5-4+
InChIKeyJOVNKOGYDZVYTK-SNAWJCMRSA-N
MW520.55 g/mol
LogP5.30
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (PubChem CID 165042857) has the molecular formula C26H24F4N2O3S and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
PubChem CID165042857
Molecular FormulaC26H24F4N2O3S
Molecular Weight520.55 g/mol
Exact Mass520.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H24F4N2O3S/c1-17(33)4-5-18-6-8-19(9-7-18)15-32(16-20-10-12-21(13-11-20)31(2)3)36(34,35)23-14-22(27)24(28)26(30)25(23)29/h4-14H,15-16H2,1-3H3/b5-4+
InChIKeyJOVNKOGYDZVYTK-SNAWJCMRSA-N
XLogP5.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (CID 165042857) is N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is CC(=O)/C=C/c1ccc(CN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is JOVNKOGYDZVYTK-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24F4N2O3S/c1-17(33)4-5-18-6-8-19(9-7-18)15-32(16-20-10-12-21(13-11-20)31(2)3)36(34,35)23-14-22(27)24(28)26(30)25(23)29/h4-14H,15-16H2,1-3H3/b5-4+.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 520.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2,3,4,5-tetrafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 165042857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).