2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C22H21Cl2N3O5S — CID 66782354

IUPAC2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O5S/c1-26(19-6-3-7-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-8-9-21(18(24)11-16)32-15-5-2-4-14(23)10-15/h2,4-5,8-12,19H,3,6-7,13H2,1H3,(H,28,29)
InChIKeyQSCALCAIPJSAKM-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.76
Rot. Bonds7

About 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782354) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782354
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC Name2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O5S/c1-26(19-6-3-7-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-8-9-21(18(24)11-16)32-15-5-2-4-14(23)10-15/h2,4-5,8-12,19H,3,6-7,13H2,1H3,(H,28,29)
InChIKeyQSCALCAIPJSAKM-UHFFFAOYSA-N
XLogP4.76
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782354) is 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is QSCALCAIPJSAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-26(19-6-3-7-20-17(19)12-25-27(20)13-22(28)29)33(30,31)16-8-9-21(18(24)11-16)32-15-5-2-4-14(23)10-15/h2,4-5,8-12,19H,3,6-7,13H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 510.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).