1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea

C17H16Cl3N3O5S2 — CID 11627659

About 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea

1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 11627659) has the molecular formula C17H16Cl3N3O5S2 and a molecular weight of 512.82 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 11627659
• Molecular Formula: C17H16Cl3N3O5S2
• Molecular Weight: 512.82 g/mol
• Exact Mass: 510.96
• IUPAC Name: 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
• SMILES: O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C17H16Cl3N3O5S2/c18-10-2-1-3-12(14(10)20)21-17(25)22-13-5-4-11(19)16(15(13)24)30(27,28)23-6-8-29(26)9-7-23/h1-5,24H,6-9H2,(H2,21,22,25)
• InChIKey: ZEJUGAOSIALXKD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea (CID 11627659) is 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is ZEJUGAOSIALXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O5S2/c18-10-2-1-3-12(14(10)20)21-17(25)22-13-5-4-11(19)16(15(13)24)30(27,28)23-6-8-29(26)9-7-23/h1-5,24H,6-9H2,(H2,21,22,25).

What are the key properties of 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea?

1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 512.82 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 11627659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).