1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid

C46H50N4O12S3 — CID 91272725

About 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid

1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid (PubChem CID 91272725) has the molecular formula C46H50N4O12S3 and a molecular weight of 947.12 g/mol. Its IUPAC name is 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
• PubChem CID: 91272725
• Molecular Formula: C46H50N4O12S3
• Molecular Weight: 947.12 g/mol
• Exact Mass: 946.26
• IUPAC Name: 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
• SMILES: CC(C)c1ccccc1-c1c(C=CC(=O)N2CCC(S(=O)(=O)O)CC2)ccc(Sc2ccc(C=CC(=O)N3CCC(S(=O)(=O)O)CC3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
• InChI: InChI=1S/C46H50N4O12S3/c1-29(2)35-9-5-7-11-37(35)43-31(15-19-41(51)47-25-21-33(22-26-47)64(57,58)59)13-17-39(45(43)49(53)54)63-40-18-14-32(16-20-42(52)48-27-23-34(24-28-48)65(60,61)62)44(46(40)50(55)56)38-12-8-6-10-36(38)30(3)4/h5-20,29-30,33-34H,21-28H2,1-4H3,(H,57,58,59)(H,60,61,62)
• InChIKey: JTVFOPUQPOFQGL-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 235.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.12
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid?

The IUPAC name of 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid (CID 91272725) is 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid.

What is the SMILES notation for 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid?

The canonical SMILES for 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid is CC(C)c1ccccc1-c1c(C=CC(=O)N2CCC(S(=O)(=O)O)CC2)ccc(Sc2ccc(C=CC(=O)N3CCC(S(=O)(=O)O)CC3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-].

What is the InChIKey of 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid?

The InChIKey is JTVFOPUQPOFQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O12S3/c1-29(2)35-9-5-7-11-37(35)43-31(15-19-41(51)47-25-21-33(22-26-47)64(57,58)59)13-17-39(45(43)49(53)54)63-40-18-14-32(16-20-42(52)48-27-23-34(24-28-48)65(60,61)62)44(46(40)50(55)56)38-12-8-6-10-36(38)30(3)4/h5-20,29-30,33-34H,21-28H2,1-4H3,(H,57,58,59)(H,60,61,62).

What are the key properties of 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid?

1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid has a molecular weight of 947.12 g/mol, XLogP of 9.02, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid is sourced from PubChem (CID 91272725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).