(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide

C27H32N4O2S — CID 143965234

IUPAC(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1ccc(NS(C)=O)cc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C27H32N4O2S/c1-6-19(3)16-26-25(18-29-31(26)23-14-8-20(4)9-15-23)24(7-2)27(32)28-17-21-10-12-22(13-11-21)30-34(5)33/h7-16,18,30H,6,17H2,1-5H3,(H,28,32)/b19-16+,24-7+
InChIKeyYVOSQVJCDZPKDX-GZVAWDHVSA-N
MW476.65 g/mol
LogP5.42
Rot. Bonds9

About (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide

(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide (PubChem CID 143965234) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
PubChem CID143965234
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1ccc(NS(C)=O)cc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C27H32N4O2S/c1-6-19(3)16-26-25(18-29-31(26)23-14-8-20(4)9-15-23)24(7-2)27(32)28-17-21-10-12-22(13-11-21)30-34(5)33/h7-16,18,30H,6,17H2,1-5H3,(H,28,32)/b19-16+,24-7+
InChIKeyYVOSQVJCDZPKDX-GZVAWDHVSA-N
XLogP5.42
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.42
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)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
CID 143965162
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
CID 143965264
ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
CID 143965137
(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965252
N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
CID 143965327
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfinamoyl]phenyl]methyl]but-2-enamide
CID 143965480
5-ethyl-1-(4-methylphenyl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55576435
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
(E)-N-[(5-bromothiophen-2-yl)methyl]-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]but-2-enamide;propane
CID 143965104
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965368

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide (CID 143965234) is (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide is C/C=C(/C(=O)NCc1ccc(NS(C)=O)cc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.
What is the InChIKey of (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The InChIKey is YVOSQVJCDZPKDX-GZVAWDHVSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-6-19(3)16-26-25(18-29-31(26)23-14-8-20(4)9-15-23)24(7-2)27(32)28-17-21-10-12-22(13-11-21)30-34(5)33/h7-16,18,30H,6,17H2,1-5H3,(H,28,32)/b19-16+,24-7+.
What are the key properties of (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide has a molecular weight of 476.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 143965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).