N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide

C52H60N6O12S3 — CID 90784709

About N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide

N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide (PubChem CID 90784709) has the molecular formula C52H60N6O12S3 and a molecular weight of 1057.28 g/mol. Its IUPAC name is N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide
• PubChem CID: 90784709
• Molecular Formula: C52H60N6O12S3
• Molecular Weight: 1057.28 g/mol
• Exact Mass: 1056.34
• IUPAC Name: N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)C1CCCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCCC(C(=O)NS(=O)(=O)CC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C1
• InChI: InChI=1S/C52H60N6O12S3/c1-7-72(67,68)53-51(61)37-15-13-29-55(31-37)45(59)27-23-35-21-25-43(49(57(63)64)47(35)41-19-11-9-17-39(41)33(3)4)71-44-26-22-36(48(50(44)58(65)66)42-20-12-10-18-40(42)34(5)6)24-28-46(60)56-30-14-16-38(32-56)52(62)54-73(69,70)8-2/h9-12,17-28,33-34,37-38H,7-8,13-16,29-32H2,1-6H3,(H,53,61)(H,54,62)
• InChIKey: INDNNPPWTBHQJW-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 253.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.28
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide?

The IUPAC name of N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide (CID 90784709) is N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide.

What is the SMILES notation for N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide?

The canonical SMILES for N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide is CCS(=O)(=O)NC(=O)C1CCCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCCC(C(=O)NS(=O)(=O)CC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C1.

What is the InChIKey of N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide?

The InChIKey is INDNNPPWTBHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O12S3/c1-7-72(67,68)53-51(61)37-15-13-29-55(31-37)45(59)27-23-35-21-25-43(49(57(63)64)47(35)41-19-11-9-17-39(41)33(3)4)71-44-26-22-36(48(50(44)58(65)66)42-20-12-10-18-40(42)34(5)6)24-28-46(60)56-30-14-16-38(32-56)52(62)54-73(69,70)8-2/h9-12,17-28,33-34,37-38H,7-8,13-16,29-32H2,1-6H3,(H,53,61)(H,54,62).

What are the key properties of N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide?

N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide has a molecular weight of 1057.28 g/mol, XLogP of 8.67, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylsulfonyl-1-[3-[4-[4-[3-[3-(ethylsulfonylcarbamoyl)piperidin-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]piperidine-3-carboxamide is sourced from PubChem (CID 90784709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).