(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide

C27H29FN2O3S — CID 59031309

IUPAC(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-17(2)29-26-12-11-21(16-25(26)28)24-15-18(3)22(13-19(24)4)14-20(5)27(31)30-34(32,33)23-9-7-6-8-10-23/h6-17,29H,1-5H3,(H,30,31)/b20-14+
InChIKeyKDXDQEMGXNOUQD-XSFVSMFZSA-N
MW480.61 g/mol
LogP5.84
Rot. Bonds7

About (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide

(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide (PubChem CID 59031309) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
PubChem CID59031309
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-17(2)29-26-12-11-21(16-25(26)28)24-15-18(3)22(13-19(24)4)14-20(5)27(31)30-34(32,33)23-9-7-6-8-10-23/h6-17,29H,1-5H3,(H,30,31)/b20-14+
InChIKeyKDXDQEMGXNOUQD-XSFVSMFZSA-N
XLogP5.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031522
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 73036200
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 59031506
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
N-[5-(benzenesulfonamido)-4-fluoro-2-methylphenyl]benzenesulfonamide
CID 19431161
(E)-3-[4-(4-aminophenyl)-2,5-dimethylphenyl]-N-tert-butyl-2-methylprop-2-enamide
CID 59031475
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
CID 59031612
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide (CID 59031309) is (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
The InChIKey is KDXDQEMGXNOUQD-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-17(2)29-26-12-11-21(16-25(26)28)24-15-18(3)22(13-19(24)4)14-20(5)27(31)30-34(32,33)23-9-7-6-8-10-23/h6-17,29H,1-5H3,(H,30,31)/b20-14+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide?
(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide has a molecular weight of 480.61 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59031309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).