2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C22H22ClN3O5S — CID 66782797

IUPAC2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H22ClN3O5S/c23-18-11-16(9-10-21(18)31-15-5-2-1-3-6-15)32(29,30)14-24-19-7-4-8-20-17(19)12-25-26(20)13-22(27)28/h1-3,5-6,9-12,19,24H,4,7-8,13-14H2,(H,27,28)/t19-/m1/s1
InChIKeyCVDTXTPKKRREOD-LJQANCHMSA-N
MW475.95 g/mol
LogP3.81
Rot. Bonds8

About 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782797) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782797
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H22ClN3O5S/c23-18-11-16(9-10-21(18)31-15-5-2-1-3-6-15)32(29,30)14-24-19-7-4-8-20-17(19)12-25-26(20)13-22(27)28/h1-3,5-6,9-12,19,24H,4,7-8,13-14H2,(H,27,28)/t19-/m1/s1
InChIKeyCVDTXTPKKRREOD-LJQANCHMSA-N
XLogP3.81
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782797) is 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCC[C@H]2NCS(=O)(=O)c1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is CVDTXTPKKRREOD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c23-18-11-16(9-10-21(18)31-15-5-2-1-3-6-15)32(29,30)14-24-19-7-4-8-20-17(19)12-25-26(20)13-22(27)28/h1-3,5-6,9-12,19,24H,4,7-8,13-14H2,(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 475.95 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).