(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide

C21H28F3N3O3S — CID 90346782

IUPAC(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide
SMILESC=C/C=C(/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1)C(N)(C(C)C)C(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-6-7-17(20(25,14(2)3)21(22,23)24)9-11-19(28)26-13-16-8-10-18(15(4)12-16)27-31(5,29)30/h6-12,14,27H,1,13,25H2,2-5H3,(H,26,28)/b11-9+,17-7-
InChIKeyICCZCHDPGGADKE-LVGOETLESA-N
MW459.53 g/mol
LogP3.57
Rot. Bonds9

About (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide

(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide (PubChem CID 90346782) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide
PubChem CID90346782
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide
SMILESC=C/C=C(/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1)C(N)(C(C)C)C(F)(F)F
InChIInChI=1S/C21H28F3N3O3S/c1-6-7-17(20(25,14(2)3)21(22,23)24)9-11-19(28)26-13-16-8-10-18(15(4)12-16)27-31(5,29)30/h6-12,14,27H,1,13,25H2,2-5H3,(H,26,28)/b11-9+,17-7-
InChIKeyICCZCHDPGGADKE-LVGOETLESA-N
XLogP3.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide with MolForge

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Related Compounds

N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(E)-N-[[3-ethenyl-4-(methanesulfonamido)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11852583
(E)-3-[6-(fluoromethyl)-2-propylsulfanyl-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 70828222
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 68782970
2-amino-2-ethyl-N-[4-(methanesulfonamido)-3-methylphenyl]butanamide
CID 79813982
4-(methanesulfonamido)-3-methyl-N-prop-2-enylbenzamide
CID 41468209
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide (CID 90346782) is (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide is C=C/C=C(/C=C/C(=O)NCc1ccc(NS(C)(=O)=O)c(C)c1)C(N)(C(C)C)C(F)(F)F.
What is the InChIKey of (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide?
The InChIKey is ICCZCHDPGGADKE-LVGOETLESA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-6-7-17(20(25,14(2)3)21(22,23)24)9-11-19(28)26-13-16-8-10-18(15(4)12-16)27-31(5,29)30/h6-12,14,27H,1,13,25H2,2-5H3,(H,26,28)/b11-9+,17-7-.
What are the key properties of (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide?
(2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide has a molecular weight of 459.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(2-amino-1,1,1-trifluoro-3-methylbutan-2-yl)-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]hepta-2,4,6-trienamide is sourced from PubChem (CID 90346782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).