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

C23H24ClN3O7S2 — CID 66782541

IUPAC2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClN3O7S2/c1-26(20-4-3-5-21-18(20)13-25-27(21)14-23(28)29)36(32,33)17-10-11-22(19(24)12-17)34-15-6-8-16(9-7-15)35(2,30)31/h6-13,20H,3-5,14H2,1-2H3,(H,28,29)
InChIKeyCFDOMQMOVLARLP-UHFFFAOYSA-N
MW554.05 g/mol
LogP3.52
Rot. Bonds8

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

2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782541) has the molecular formula C23H24ClN3O7S2 and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782541
Molecular FormulaC23H24ClN3O7S2
Molecular Weight554.05 g/mol
Exact Mass553.07
IUPAC Name2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClN3O7S2/c1-26(20-4-3-5-21-18(20)13-25-27(21)14-23(28)29)36(32,33)17-10-11-22(19(24)12-17)34-15-6-8-16(9-7-15)35(2,30)31/h6-13,20H,3-5,14H2,1-2H3,(H,28,29)
InChIKeyCFDOMQMOVLARLP-UHFFFAOYSA-N
XLogP3.52
TPSA135.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782871
2-[4-[[3-chloro-4-(3-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782354
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612688
2-[(4R)-4-[[2-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612204
ethyl 2-[(4R)-4-[[3-chloro-4-(2-chloro-4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153117
ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782912
ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153107
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153106
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261
ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782851
2-[(4R)-4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 59152917
2-[(4R)-4-[(3-chloro-4-phenoxyphenyl)sulfonylmethylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782541) is 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is CFDOMQMOVLARLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O7S2/c1-26(20-4-3-5-21-18(20)13-25-27(21)14-23(28)29)36(32,33)17-10-11-22(19(24)12-17)34-15-6-8-16(9-7-15)35(2,30)31/h6-13,20H,3-5,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 554.05 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).