1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C26H27Cl2N5O3S — CID 174704475

About 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 174704475) has the molecular formula C26H27Cl2N5O3S and a molecular weight of 560.51 g/mol. Its IUPAC name is 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 174704475
• Molecular Formula: C26H27Cl2N5O3S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 559.12
• IUPAC Name: 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: C=CC(N1CCN(c2cccc(Cl)c2Cl)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C26H27Cl2N5O3S/c1-2-24(33-15-13-32(14-16-33)23-7-3-6-22(27)25(23)28)37(35,36)21-10-8-20(9-11-21)31-26(34)30-18-19-5-4-12-29-17-19/h2-12,17,24H,1,13-16,18H2,(H2,30,31,34)
• InChIKey: QBOZJHJNKCSZHV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 174704475) is 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(N1CCN(c2cccc(Cl)c2Cl)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.

What is the InChIKey of 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is QBOZJHJNKCSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3S/c1-2-24(33-15-13-32(14-16-33)23-7-3-6-22(27)25(23)28)37(35,36)21-10-8-20(9-11-21)31-26(34)30-18-19-5-4-12-29-17-19/h2-12,17,24H,1,13-16,18H2,(H2,30,31,34).

What are the key properties of 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 560.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 174704475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).