2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C24H35N3O4S — CID 44612261

IUPAC2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H35N3O4S/c1-23(2,3)16-11-17(24(4,5)6)13-18(12-16)32(30,31)26(7)20-9-8-10-21-19(20)14-25-27(21)15-22(28)29/h11-14,20H,8-10,15H2,1-7H3,(H,28,29)/t20-/m1/s1
InChIKeyUVVSOWQDPJIIQP-HXUWFJFHSA-N
MW461.63 g/mol
LogP4.26
Rot. Bonds5

About 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612261) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612261
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H35N3O4S/c1-23(2,3)16-11-17(24(4,5)6)13-18(12-16)32(30,31)26(7)20-9-8-10-21-19(20)14-25-27(21)15-22(28)29/h11-14,20H,8-10,15H2,1-7H3,(H,28,29)/t20-/m1/s1
InChIKeyUVVSOWQDPJIIQP-HXUWFJFHSA-N
XLogP4.26
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612261) is 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is UVVSOWQDPJIIQP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-23(2,3)16-11-17(24(4,5)6)13-18(12-16)32(30,31)26(7)20-9-8-10-21-19(20)14-25-27(21)15-22(28)29/h11-14,20H,8-10,15H2,1-7H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 461.63 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).