(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide

C15H19NO4S — CID 35978377

IUPAC(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C15H19NO4S/c1-2-21(19,20)12-8-9-14(17)13(10-12)16-15(18)11-6-4-3-5-7-11/h3-4,8-11,17H,2,5-7H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyCQHYXCBGKCPKAI-LLVKDONJSA-N
MW309.39 g/mol
LogP2.48
Rot. Bonds4

About (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide

(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 35978377) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide
PubChem CID35978377
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C15H19NO4S/c1-2-21(19,20)12-8-9-14(17)13(10-12)16-15(18)11-6-4-3-5-7-11/h3-4,8-11,17H,2,5-7H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyCQHYXCBGKCPKAI-LLVKDONJSA-N
XLogP2.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-(2-methyl-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 51550537
N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 42907796
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
N-[4-(cyclohex-3-ene-1-carbonylamino)-2,5-dimethylphenyl]cyclohex-3-ene-1-carboxamide
CID 42907468
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778
N-[2-(ethylamino)-5-morpholin-4-ylsulfonylphenyl]cyclohex-3-ene-1-carboxamide
CID 42948466
(4S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 124576290
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-iodobenzamide
CID 78794976
N-(5-fluoro-2-sulfamoylphenyl)cyclohex-3-ene-1-carboxamide
CID 61130912
1-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]piperidine-4-carboxamide
CID 166435529
(1S)-N-(3-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 26975857

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide (CID 35978377) is (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CC=CCC2)c1.
What is the InChIKey of (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is CQHYXCBGKCPKAI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-21(19,20)12-8-9-14(17)13(10-12)16-15(18)11-6-4-3-5-7-11/h3-4,8-11,17H,2,5-7H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide?
(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 35978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).