1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

C22H25ClN2O6S — CID 160665520

About 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 160665520) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
• PubChem CID: 160665520
• Molecular Formula: C22H25ClN2O6S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.11
• IUPAC Name: 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
• SMILES: O=C(Nc1ccc(Cl)c(S(=O)(=O)CCCC(=O)C2CC2)c1O)N[C@@H]1CCCc2ccoc21
• InChI: InChI=1S/C22H25ClN2O6S/c23-15-8-9-16(24-22(28)25-17-4-1-3-14-10-11-31-20(14)17)19(27)21(15)32(29,30)12-2-5-18(26)13-6-7-13/h8-11,13,17,27H,1-7,12H2,(H2,24,25,28)/t17-/m1/s1
• InChIKey: RZJNZNBHLXDGEL-QGZVFWFLSA-N
• XLogP: 4.37
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?

The IUPAC name of 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 160665520) is 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)CCCC(=O)C2CC2)c1O)N[C@@H]1CCCc2ccoc21.

What is the InChIKey of 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?

The InChIKey is RZJNZNBHLXDGEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c23-15-8-9-16(24-22(28)25-17-4-1-3-14-10-11-31-20(14)17)19(27)21(15)32(29,30)12-2-5-18(26)13-6-7-13/h8-11,13,17,27H,1-7,12H2,(H2,24,25,28)/t17-/m1/s1.

What are the key properties of 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?

1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 480.97 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(4-cyclopropyl-4-oxobutyl)sulfonyl-2-hydroxyphenyl]-3-[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 160665520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).