1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea

C29H23ClN4O3S — CID 118950639

About 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea

1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea (PubChem CID 118950639) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
• PubChem CID: 118950639
• Molecular Formula: C29H23ClN4O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.12
• IUPAC Name: 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
• SMILES: O=C(N[C@@H](Cc1ccccc1)c1ncccc1-c1ccc2ccncc2c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN4O3S/c30-25-10-4-5-11-27(25)38(36,37)34-29(35)33-26(17-20-7-2-1-3-8-20)28-24(9-6-15-32-28)22-13-12-21-14-16-31-19-23(21)18-22/h1-16,18-19,26H,17H2,(H2,33,34,35)/t26-/m0/s1
• InChIKey: DUEMXADIHBQMGC-SANMLTNESA-N
• XLogP: 5.92
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?

The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea (CID 118950639) is 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea is O=C(N[C@@H](Cc1ccccc1)c1ncccc1-c1ccc2ccncc2c1)NS(=O)(=O)c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?

The InChIKey is DUEMXADIHBQMGC-SANMLTNESA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c30-25-10-4-5-11-27(25)38(36,37)34-29(35)33-26(17-20-7-2-1-3-8-20)28-24(9-6-15-32-28)22-13-12-21-14-16-31-19-23(21)18-22/h1-16,18-19,26H,17H2,(H2,33,34,35)/t26-/m0/s1.

What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea?

1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea has a molecular weight of 543.05 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea is sourced from PubChem (CID 118950639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).