N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide

C14H21NO4S — CID 79376544

IUPACN-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1
InChIInChI=1S/C14H21NO4S/c1-5-13(16)11-7-6-8-12(9-11)20(18,19)15(4)10-14(2,3)17/h6-9,17H,5,10H2,1-4H3
InChIKeyMBCLFKJNCZJQSF-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.67
Rot. Bonds6

About N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide (PubChem CID 79376544) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide
PubChem CID79376544
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1
InChIInChI=1S/C14H21NO4S/c1-5-13(16)11-7-6-8-12(9-11)20(18,19)15(4)10-14(2,3)17/h6-9,17H,5,10H2,1-4H3
InChIKeyMBCLFKJNCZJQSF-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
CID 79379246
N-methoxy-3-propanoyl-N-propylbenzenesulfonamide
CID 114277159
N-(1-aminopropan-2-yl)-N-methyl-3-propanoylbenzenesulfonamide
CID 119983014
3-propanoylbenzenesulfonic acid
CID 148597255
N-(2-hydroxyethyl)-3-propanoyl-N-propylbenzenesulfonamide
CID 61252203
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
N-ethyl-N-(1-methoxypropan-2-yl)-3-propanoylbenzenesulfonamide
CID 61254119
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide (CID 79376544) is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)N(C)CC(C)(C)O)c1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide?
The InChIKey is MBCLFKJNCZJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-13(16)11-7-6-8-12(9-11)20(18,19)15(4)10-14(2,3)17/h6-9,17H,5,10H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide?
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide has a molecular weight of 299.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 79376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).