1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

C19H20ClF3N2O5S — CID 153237534

IUPAC1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3cc(C(F)(F)F)oc32)c1O
InChIInChI=1S/C19H20ClF3N2O5S/c1-9(2)31(28,29)17-11(20)6-7-12(15(17)26)24-18(27)25-13-5-3-4-10-8-14(19(21,22)23)30-16(10)13/h6-9,13,26H,3-5H2,1-2H3,(H2,24,25,27)
InChIKeyWQUCBJWHUZBLJL-UHFFFAOYSA-N
MW480.89 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 153237534) has the molecular formula C19H20ClF3N2O5S and a molecular weight of 480.89 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID153237534
Molecular FormulaC19H20ClF3N2O5S
Molecular Weight480.89 g/mol
Exact Mass480.07
IUPAC Name1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3cc(C(F)(F)F)oc32)c1O
InChIInChI=1S/C19H20ClF3N2O5S/c1-9(2)31(28,29)17-11(20)6-7-12(15(17)26)24-18(27)25-13-5-3-4-10-8-14(19(21,22)23)30-16(10)13/h6-9,13,26H,3-5H2,1-2H3,(H2,24,25,27)
InChIKeyWQUCBJWHUZBLJL-UHFFFAOYSA-N
XLogP5.04
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.89
LogP ≤ 55.04
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-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 153237534) is 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3cc(C(F)(F)F)oc32)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is WQUCBJWHUZBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O5S/c1-9(2)31(28,29)17-11(20)6-7-12(15(17)26)24-18(27)25-13-5-3-4-10-8-14(19(21,22)23)30-16(10)13/h6-9,13,26H,3-5H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 480.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 153237534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).