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

C19H21ClN2O5S — CID 155248846

IUPAC1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C3CC3)c1O)CCC2
InChIInChI=1S/C19H21ClN2O5S/c1-10-9-11-3-2-4-15(17(11)27-10)22-19(24)21-14-8-7-13(20)18(16(14)23)28(25,26)12-5-6-12/h7-9,12,15,23H,2-6H2,1H3,(H2,21,22,24)
InChIKeyVTDSGZLTWAIFAR-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.08
Rot. Bonds4

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

1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248846) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248846
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C3CC3)c1O)CCC2
InChIInChI=1S/C19H21ClN2O5S/c1-10-9-11-3-2-4-15(17(11)27-10)22-19(24)21-14-8-7-13(20)18(16(14)23)28(25,26)12-5-6-12/h7-9,12,15,23H,2-6H2,1H3,(H2,21,22,24)
InChIKeyVTDSGZLTWAIFAR-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248846) is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is Cc1cc2c(o1)C(NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C3CC3)c1O)CCC2.
What is the InChIKey of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is VTDSGZLTWAIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-10-9-11-3-2-4-15(17(11)27-10)22-19(24)21-14-8-7-13(20)18(16(14)23)28(25,26)12-5-6-12/h7-9,12,15,23H,2-6H2,1H3,(H2,21,22,24).
What are the key properties of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 424.91 g/mol, XLogP of 4.08, 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-cyclopropylsulfonyl-2-hydroxyphenyl)-3-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).