1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid

C23H26N2O6S2 — CID 11071008

IUPAC1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+
InChIKeyOCUFGCYPFDLREE-CSKARUKUSA-N
MW490.60 g/mol
LogP4.76
Rot. Bonds7

About 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid

1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid (PubChem CID 11071008) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid.

Molecular Properties

Compound Name1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid
PubChem CID11071008
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+
InChIKeyOCUFGCYPFDLREE-CSKARUKUSA-N
XLogP4.76
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.76
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'}, {'alert_name': 'Sulfonic_acid_2', '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
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
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
1-{4-[(2,5-Difluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 3594855
1-{4-[(3-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4059150
1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4530610
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-piperazin-1-yl-propenone
CID 11811694

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid?
The IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid (CID 11071008) is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid.
What is the SMILES notation for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid?
The canonical SMILES for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid?
The InChIKey is OCUFGCYPFDLREE-CSKARUKUSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+.
What are the key properties of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid?
1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid has a molecular weight of 490.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid is sourced from PubChem (CID 11071008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).