N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide

C14H22N2O4S — CID 81422923

IUPACN-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C14H22N2O4S/c1-10(2)15-8-4-5-14(18)16-12-9-11(21(3,19)20)6-7-13(12)17/h6-7,9-10,15,17H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyNBQNNKUCEKGMDS-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.51
Rot. Bonds7

About N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide

N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 81422923) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide
PubChem CID81422923
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1cc(S(C)(=O)=O)ccc1O
InChIInChI=1S/C14H22N2O4S/c1-10(2)15-8-4-5-14(18)16-12-9-11(21(3,19)20)6-7-13(12)17/h6-7,9-10,15,17H,4-5,8H2,1-3H3,(H,16,18)
InChIKeyNBQNNKUCEKGMDS-UHFFFAOYSA-N
XLogP1.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81433885
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
N-(3-methylsulfonylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862201
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
N-(2-chloro-5-sulfamoylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852732
(2R)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)butanamide
CID 81434349
4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 81423030
N-(3-hydroxy-6-methyl-2-pyridinyl)-4-(propan-2-ylamino)butanamide
CID 113392289
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
4-cyclohexyl-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 33002263

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide (CID 81422923) is N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)Nc1cc(S(C)(=O)=O)ccc1O.
What is the InChIKey of N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is NBQNNKUCEKGMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)15-8-4-5-14(18)16-12-9-11(21(3,19)20)6-7-13(12)17/h6-7,9-10,15,17H,4-5,8H2,1-3H3,(H,16,18).
What are the key properties of N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide?
N-(2-hydroxy-5-methylsulfonylphenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 314.41 g/mol, XLogP of 1.51, 7 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)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 81422923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).