1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

C27H33Cl2N5O5S2 — CID 22498400

About 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (PubChem CID 22498400) has the molecular formula C27H33Cl2N5O5S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 22498400
• Molecular Formula: C27H33Cl2N5O5S2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.13
• IUPAC Name: 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• SMILES: C=C(C(=O)N1CCN(S(=O)(=O)NN(C)C)CC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl
• InChI: InChI=1S/C27H33Cl2N5O5S2/c1-18(26(35)33-13-15-34(16-14-33)41(38,39)30-31(2)3)22-7-8-23(25(29)24(22)28)40-21-6-4-5-20(17-21)32-11-9-19(10-12-32)27(36)37/h4-8,17,19,30H,1,9-16H2,2-3H3,(H,36,37)
• InChIKey: QZTKWFNOOGLQPJ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (CID 22498400) is 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is C=C(C(=O)N1CCN(S(=O)(=O)NN(C)C)CC1)c1ccc(Sc2cccc(N3CCC(C(=O)O)CC3)c2)c(Cl)c1Cl.

What is the InChIKey of 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The InChIKey is QZTKWFNOOGLQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O5S2/c1-18(26(35)33-13-15-34(16-14-33)41(38,39)30-31(2)3)22-7-8-23(25(29)24(22)28)40-21-6-4-5-20(17-21)32-11-9-19(10-12-32)27(36)37/h4-8,17,19,30H,1,9-16H2,2-3H3,(H,36,37).

What are the key properties of 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid has a molecular weight of 642.63 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,3-dichloro-4-[3-[4-(dimethylaminosulfamoyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22498400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).