1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

C19H21ClN2O5S — CID 155248833

IUPAC1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)NC1CCCc2ccoc21
InChIInChI=1S/C19H21ClN2O5S/c20-13-7-8-14(16(23)18(13)28(25,26)12-4-2-5-12)21-19(24)22-15-6-1-3-11-9-10-27-17(11)15/h7-10,12,15,23H,1-6H2,(H2,21,22,24)
InChIKeyRSDNCCJNRDUUJS-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea

1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248833) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248833
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)NC1CCCc2ccoc21
InChIInChI=1S/C19H21ClN2O5S/c20-13-7-8-14(16(23)18(13)28(25,26)12-4-2-5-12)21-19(24)22-15-6-1-3-11-9-10-27-17(11)15/h7-10,12,15,23H,1-6H2,(H2,21,22,24)
InChIKeyRSDNCCJNRDUUJS-UHFFFAOYSA-N
XLogP4.16
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248833) is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)NC1CCCc2ccoc21.
What is the InChIKey of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is RSDNCCJNRDUUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c20-13-7-8-14(16(23)18(13)28(25,26)12-4-2-5-12)21-19(24)22-15-6-1-3-11-9-10-27-17(11)15/h7-10,12,15,23H,1-6H2,(H2,21,22,24).
What are the key properties of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 424.91 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).