(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H22N4O4S — CID 118174829

IUPAC(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@](CCn1ncc2cc(C#Cc3ccc(N)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N4O4S/c1-21(20(26)24-27,30(2,28)29)11-12-25-19-10-7-16(13-17(19)14-23-25)4-3-15-5-8-18(22)9-6-15/h5-10,13-14,27H,11-12,22H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeySTZVFCYYKFGSBR-NRFANRHFSA-N
MW426.50 g/mol
LogP1.72
Rot. Bonds5

About (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118174829) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID118174829
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@](CCn1ncc2cc(C#Cc3ccc(N)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N4O4S/c1-21(20(26)24-27,30(2,28)29)11-12-25-19-10-7-16(13-17(19)14-23-25)4-3-15-5-8-18(22)9-6-15/h5-10,13-14,27H,11-12,22H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeySTZVFCYYKFGSBR-NRFANRHFSA-N
XLogP1.72
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174875
(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
CID 118174878
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethyl)indazol-1-yl]butanamide
CID 118174823
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(6-oxo-4-phenylpyridazin-1-yl)butanamide
CID 57326697
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228
(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 118174829) is (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@](CCn1ncc2cc(C#Cc3ccc(N)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is STZVFCYYKFGSBR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(20(26)24-27,30(2,28)29)11-12-25-19-10-7-16(13-17(19)14-23-25)4-3-15-5-8-18(22)9-6-15/h5-10,13-14,27H,11-12,22H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 426.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118174829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).