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

C19H18ClF3N2O5S — CID 155248848

IUPAC1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)NC1CCCc2cc(C(F)(F)F)oc21
InChIInChI=1S/C19H18ClF3N2O5S/c20-11-6-7-12(15(26)17(11)31(28,29)10-4-5-10)24-18(27)25-13-3-1-2-9-8-14(19(21,22)23)30-16(9)13/h6-8,10,13,26H,1-5H2,(H2,24,25,27)
InChIKeyMEVJZCXNVUXCJD-UHFFFAOYSA-N
MW478.88 g/mol
LogP4.79
Rot. Bonds4

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

1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155248848) has the molecular formula C19H18ClF3N2O5S and a molecular weight of 478.88 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155248848
Molecular FormulaC19H18ClF3N2O5S
Molecular Weight478.88 g/mol
Exact Mass478.06
IUPAC Name1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)NC1CCCc2cc(C(F)(F)F)oc21
InChIInChI=1S/C19H18ClF3N2O5S/c20-11-6-7-12(15(26)17(11)31(28,29)10-4-5-10)24-18(27)25-13-3-1-2-9-8-14(19(21,22)23)30-16(9)13/h6-8,10,13,26H,1-5H2,(H2,24,25,27)
InChIKeyMEVJZCXNVUXCJD-UHFFFAOYSA-N
XLogP4.79
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 54.79
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-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155248848) is 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CC2)c1O)NC1CCCc2cc(C(F)(F)F)oc21.
What is the InChIKey of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is MEVJZCXNVUXCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O5S/c20-11-6-7-12(15(26)17(11)31(28,29)10-4-5-10)24-18(27)25-13-3-1-2-9-8-14(19(21,22)23)30-16(9)13/h6-8,10,13,26H,1-5H2,(H2,24,25,27).
What are the key properties of 1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 478.88 g/mol, XLogP of 4.79, 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-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155248848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).