1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

C17H16ClF3N2O5S — CID 155248993

IUPAC1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C17H16ClF3N2O5S/c18-10-4-5-11(13(24)15(10)29(26,27)8-17(19,20)21)22-16(25)23-12-3-1-2-9-6-7-28-14(9)12/h4-7,12,24H,1-3,8H2,(H2,22,23,25)/t12-/m0/s1
InChIKeyFWKPLWSZVZZWTE-LBPRGKRZSA-N
MW452.84 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155248993) has the molecular formula C17H16ClF3N2O5S and a molecular weight of 452.84 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155248993
Molecular FormulaC17H16ClF3N2O5S
Molecular Weight452.84 g/mol
Exact Mass452.04
IUPAC Name1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c1O)N[C@H]1CCCc2ccoc21
InChIInChI=1S/C17H16ClF3N2O5S/c18-10-4-5-11(13(24)15(10)29(26,27)8-17(19,20)21)22-16(25)23-12-3-1-2-9-6-7-28-14(9)12/h4-7,12,24H,1-3,8H2,(H2,22,23,25)/t12-/m0/s1
InChIKeyFWKPLWSZVZZWTE-LBPRGKRZSA-N
XLogP4.17
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.17
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-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155248993) is 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c1O)N[C@H]1CCCc2ccoc21.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is FWKPLWSZVZZWTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClF3N2O5S/c18-10-4-5-11(13(24)15(10)29(26,27)8-17(19,20)21)22-16(25)23-12-3-1-2-9-6-7-28-14(9)12/h4-7,12,24H,1-3,8H2,(H2,22,23,25)/t12-/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-[4-chloro-2-hydroxy-3-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 452.84 g/mol, XLogP of 4.17, 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-(2,2,2-trifluoroethylsulfonyl)phenyl]-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155248993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).