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

C19H23ClN2O5S — CID 155248832

IUPAC1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C19H23ClN2O5S/c1-19(2,3)28(25,26)17-12(20)7-8-13(15(17)23)21-18(24)22-14-6-4-5-11-9-10-27-16(11)14/h7-10,14,23H,4-6H2,1-3H3,(H2,21,22,24)
InChIKeyMVNJBRMINOTNLH-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.41
Rot. Bonds3

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

1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (PubChem CID 155248832) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.

Molecular Properties

Compound Name1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
PubChem CID155248832
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Name1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
SMILESCC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O
InChIInChI=1S/C19H23ClN2O5S/c1-19(2,3)28(25,26)17-12(20)7-8-13(15(17)23)21-18(24)22-14-6-4-5-11-9-10-27-16(11)14/h7-10,14,23H,4-6H2,1-3H3,(H2,21,22,24)
InChIKeyMVNJBRMINOTNLH-UHFFFAOYSA-N
XLogP4.41
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The IUPAC name of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea (CID 155248832) is 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea.
What is the SMILES notation for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The canonical SMILES for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is CC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.
What is the InChIKey of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
The InChIKey is MVNJBRMINOTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-19(2,3)28(25,26)17-12(20)7-8-13(15(17)23)21-18(24)22-14-6-4-5-11-9-10-27-16(11)14/h7-10,14,23H,4-6H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea?
1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea has a molecular weight of 426.92 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea is sourced from PubChem (CID 155248832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).