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

C22H21Cl2N3O5S — CID 44612204

IUPAC2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)21-10-9-14(11-17(21)24)32-20-8-3-2-5-16(20)23/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyQDIFCAKJNVBBHP-GOSISDBHSA-N
MW510.40 g/mol
LogP4.76
Rot. Bonds7

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

2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612204) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612204
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC Name2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)21-10-9-14(11-17(21)24)32-20-8-3-2-5-16(20)23/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyQDIFCAKJNVBBHP-GOSISDBHSA-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-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612204) is 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1Cl.
What is the InChIKey of 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is QDIFCAKJNVBBHP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-26(18-6-4-7-19-15(18)12-25-27(19)13-22(28)29)33(30,31)21-10-9-14(11-17(21)24)32-20-8-3-2-5-16(20)23/h2-3,5,8-12,18H,4,6-7,13H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[2-chloro-4-(2-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-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).