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

C24H27N3O5S — CID 11812698

IUPACmethyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(30)31)9-11-23(28)26-13-12-25-15-20(26)24(29)32-3/h4-11,14,16,20,25H,12-13,15H2,1-3H3/b11-9+
InChIKeyYDZZFBICTXOYAW-PKNBQFBNSA-N
MW469.56 g/mol
LogP3.86
Rot. Bonds7

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

methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate (PubChem CID 11812698) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate
PubChem CID11812698
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namemethyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O5S/c1-16(2)18-6-4-5-7-21(18)33-22-10-8-17(14-19(22)27(30)31)9-11-23(28)26-13-12-25-15-20(26)24(29)32-3/h4-11,14,16,20,25H,12-13,15H2,1-3H3/b11-9+
InChIKeyYDZZFBICTXOYAW-PKNBQFBNSA-N
XLogP3.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

A-286982
CID 9846729
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperazine-2-carboxylic acid methyl ester
CID 10367403
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
4-methoxycarbonyl-1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 10907384
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-1-methyl-piperazine-2-carboxylic acid methyl ester
CID 11081394
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidine-4-carboxylic acid
CID 11730134
N-methyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxamide
CID 11762424
(E)-1-[3-(hydroxymethyl)piperazin-1-yl]-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 10939137
1-Acetyl-4-{3-[4-(2-isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperazine-2-carboxylic acid
CID 10951160

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate (CID 11812698) is methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate is COC(=O)C1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate?
The InChIKey is YDZZFBICTXOYAW-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(30)31)9-11-23(28)26-13-12-25-15-20(26)24(29)32-3/h4-11,14,16,20,25H,12-13,15H2,1-3H3/b11-9+.
What are the key properties of methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate?
methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylate is sourced from PubChem (CID 11812698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).