1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid

C24H27N3O5S — CID 139928567

IUPAC1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C)C(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(31)32)9-11-23(28)26-13-12-25(3)20(15-26)24(29)30/h4-11,14,16,20H,12-13,15H2,1-3H3,(H,29,30)/b11-9+
InChIKeyRMTMUFPIMGSIBL-PKNBQFBNSA-N
MW469.56 g/mol
LogP4.11
Rot. Bonds7

About 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid

1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid (PubChem CID 139928567) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
PubChem CID139928567
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C)C(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(31)32)9-11-23(28)26-13-12-25(3)20(15-26)24(29)30/h4-11,14,16,20H,12-13,15H2,1-3H3,(H,29,30)/b11-9+
InChIKeyRMTMUFPIMGSIBL-PKNBQFBNSA-N
XLogP4.11
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N,N-dimethyl-1-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 54297053
tert-butyl 2-(hydroxymethyl)-4-[3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 54211309
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-aminophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11640480
dimethyl 4-[(E)-3-[4-[4-[(E)-3-[2,4-bis(methoxycarbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazine-1,3-dicarboxylate
CID 174436614
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
CID 87955843
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 87955818

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid (CID 139928567) is 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C)C(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The InChIKey is RMTMUFPIMGSIBL-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(31)32)9-11-23(28)26-13-12-25(3)20(15-26)24(29)30/h4-11,14,16,20H,12-13,15H2,1-3H3,(H,29,30)/b11-9+.
What are the key properties of 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 139928567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).