1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

C21H23ClF3N3O5S — CID 155248954

IUPAC1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2cc(C(F)(F)F)oc21
InChIInChI=1S/C21H23ClF3N3O5S/c22-13-6-7-14(17(29)19(13)34(31,32)12-4-2-8-26-10-12)27-20(30)28-15-5-1-3-11-9-16(21(23,24)25)33-18(11)15/h6-7,9,12,15,26,29H,1-5,8,10H2,(H2,27,28,30)/t12-,15+/m0/s1
InChIKeyJMULEYOMVPJOPN-SWLSCSKDSA-N
MW521.95 g/mol
LogP4.38
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (PubChem CID 155248954) has the molecular formula C21H23ClF3N3O5S and a molecular weight of 521.95 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
PubChem CID155248954
Molecular FormulaC21H23ClF3N3O5S
Molecular Weight521.95 g/mol
Exact Mass521.10
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2cc(C(F)(F)F)oc21
InChIInChI=1S/C21H23ClF3N3O5S/c22-13-6-7-14(17(29)19(13)34(31,32)12-4-2-8-26-10-12)27-20(30)28-15-5-1-3-11-9-16(21(23,24)25)33-18(11)15/h6-7,9,12,15,26,29H,1-5,8,10H2,(H2,27,28,30)/t12-,15+/m0/s1
InChIKeyJMULEYOMVPJOPN-SWLSCSKDSA-N
XLogP4.38
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.95
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea (CID 155248954) is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O)N[C@@H]1CCCc2cc(C(F)(F)F)oc21.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
The InChIKey is JMULEYOMVPJOPN-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H23ClF3N3O5S/c22-13-6-7-14(17(29)19(13)34(31,32)12-4-2-8-26-10-12)27-20(30)28-15-5-1-3-11-9-16(21(23,24)25)33-18(11)15/h6-7,9,12,15,26,29H,1-5,8,10H2,(H2,27,28,30)/t12-,15+/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea?
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea has a molecular weight of 521.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(7R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea is sourced from PubChem (CID 155248954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).