N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide

C14H20N2O4S — CID 81421925

IUPACN-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide
SMILESCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)10-6-7-13(17)12(9-10)16-14(18)11-5-3-2-4-8-15-11/h6-7,9,11,15,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyUDDKSDOGYJMIPO-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.27
Rot. Bonds3

About N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide

N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide (PubChem CID 81421925) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide
PubChem CID81421925
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide
SMILESCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H20N2O4S/c1-21(19,20)10-6-7-13(17)12(9-10)16-14(18)11-5-3-2-4-8-15-11/h6-7,9,11,15,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyUDDKSDOGYJMIPO-UHFFFAOYSA-N
XLogP1.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.27
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

(2R)-N-(2-hydroxy-5-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 104901321
N-(2-methyl-5-methylsulfonylphenyl)piperidine-2-carboxamide
CID 43703422
(2R)-N-(2-chloro-5-methylsulfonylphenyl)piperidine-2-carboxamide
CID 104912877
N-(2-hydroxy-5-methylsulfonylphenyl)-1,3-thiazolidine-4-carboxamide
CID 81433795
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
(2R)-N-(2-hydroxyphenyl)piperidine-2-carboxamide
CID 104694666
(2R)-N-(2-methoxy-5-sulfamoylphenyl)piperidine-2-carboxamide
CID 104913098
N-(2-hydroxy-5-methylsulfonylphenyl)-5-oxopiperazine-2-carboxamide
CID 107437267
(2R)-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-2-carboxamide
CID 104912791
N-[4-(4-methylsulfonylphenoxy)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119315410
(2S)-N-(4-hydroxy-2,5-dimethylphenyl)piperidine-2-carboxamide
CID 106954490
N-[4-(methanesulfonamido)phenyl]piperidine-2-carboxamide
CID 43709925

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide (CID 81421925) is N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide is CS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCCCN2)c1.
What is the InChIKey of N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide?
The InChIKey is UDDKSDOGYJMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(19,20)10-6-7-13(17)12(9-10)16-14(18)11-5-3-2-4-8-15-11/h6-7,9,11,15,17H,2-5,8H2,1H3,(H,16,18).
What are the key properties of N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide?
N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide is sourced from PubChem (CID 81421925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).