N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide

C24H25N3O4S — CID 34966987

IUPACN'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NNC(=O)c3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C24H25N3O4S/c1-16-5-10-21(11-6-16)27-17(2)15-20(18(27)3)9-14-23(28)25-26-24(29)19-7-12-22(13-8-19)32(4,30)31/h5-15H,1-4H3,(H,25,28)(H,26,29)/b14-9+
InChIKeyMNUQEYUDZCZPAI-NTEUORMPSA-N
MW451.55 g/mol
LogP3.28
Rot. Bonds5

About N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide

N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide (PubChem CID 34966987) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide
PubChem CID34966987
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC NameN'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NNC(=O)c3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C24H25N3O4S/c1-16-5-10-21(11-6-16)27-17(2)15-20(18(27)3)9-14-23(28)25-26-24(29)19-7-12-22(13-8-19)32(4,30)31/h5-15H,1-4H3,(H,25,28)(H,26,29)/b14-9+
InChIKeyMNUQEYUDZCZPAI-NTEUORMPSA-N
XLogP3.28
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
CID 52711613
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 32977005
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635360
3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]prop-2-enamide
CID 72692291
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide
CID 56800528
N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
CID 18230757
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4-methylbenzohydrazide
CID 2672384
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55742205
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide?
The IUPAC name of N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide (CID 34966987) is N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide is Cc1ccc(-n2c(C)cc(/C=C/C(=O)NNC(=O)c3ccc(S(C)(=O)=O)cc3)c2C)cc1.
What is the InChIKey of N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide?
The InChIKey is MNUQEYUDZCZPAI-NTEUORMPSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-16-5-10-21(11-6-16)27-17(2)15-20(18(27)3)9-14-23(28)25-26-24(29)19-7-12-22(13-8-19)32(4,30)31/h5-15H,1-4H3,(H,25,28)(H,26,29)/b14-9+.
What are the key properties of N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide?
N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide has a molecular weight of 451.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]-4-methylsulfonylbenzohydrazide is sourced from PubChem (CID 34966987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).