(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide

C16H19N3O4S — CID 124576290

IUPAC(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCCc3[nH]ncc32)c1
InChIInChI=1S/C16H19N3O4S/c1-2-24(22,23)10-6-7-15(20)14(8-10)18-16(21)11-4-3-5-13-12(11)9-17-19-13/h6-9,11,20H,2-5H2,1H3,(H,17,19)(H,18,21)/t11-/m0/s1
InChIKeyDXJKYHGYIBBSTB-NSHDSACASA-N
MW349.41 g/mol
LogP1.97
Rot. Bonds4

About (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide

(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide (PubChem CID 124576290) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
PubChem CID124576290
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCCc3[nH]ncc32)c1
InChIInChI=1S/C16H19N3O4S/c1-2-24(22,23)10-6-7-15(20)14(8-10)18-16(21)11-4-3-5-13-12(11)9-17-19-13/h6-9,11,20H,2-5H2,1H3,(H,17,19)(H,18,21)/t11-/m0/s1
InChIKeyDXJKYHGYIBBSTB-NSHDSACASA-N
XLogP1.97
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(2-fluoro-4-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 99782658
(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide
CID 35978377
N-hydroxy-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 130625748
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
(4S)-N-(5-methylthiophen-2-yl)sulfonyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 97223986
N-(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 154839250
N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46523475
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
N-[6-(3-ethylphenoxy)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126795027
(2R)-N-(2-hydroxy-5-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 104901321
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126766189
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The IUPAC name of (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide (CID 124576290) is (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide.
What is the SMILES notation for (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The canonical SMILES for (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCCc3[nH]ncc32)c1.
What is the InChIKey of (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The InChIKey is DXJKYHGYIBBSTB-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-24(22,23)10-6-7-15(20)14(8-10)18-16(21)11-4-3-5-13-12(11)9-17-19-13/h6-9,11,20H,2-5H2,1H3,(H,17,19)(H,18,21)/t11-/m0/s1.
What are the key properties of (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide is sourced from PubChem (CID 124576290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).