3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H24F2N2O3S — CID 67242504

IUPAC3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)NCc2cc(F)c(NS(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-20(26)24-13-15-11-18(23)19(12-17(15)22)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
InChIKeySAXIEWTXPPNTPQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.96
Rot. Bonds6

About 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 67242504) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID67242504
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)NCc2cc(F)c(NS(C)(=O)=O)cc2F)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-20(26)24-13-15-11-18(23)19(12-17(15)22)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26)
InChIKeySAXIEWTXPPNTPQ-UHFFFAOYSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
(E)-N-[[3-ethenyl-4-(methanesulfonamido)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11852583
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 3425508
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-3-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7758290
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(E)-3-(4-fluorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368224
(E)-3-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855578

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 67242504) is 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CC(C)(C)c1ccc(C=CC(=O)NCc2cc(F)c(NS(C)(=O)=O)cc2F)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is SAXIEWTXPPNTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-20(26)24-13-15-11-18(23)19(12-17(15)22)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26).
What are the key properties of 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 422.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 67242504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).