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

C15H23NO4S — CID 79379246

IUPACN-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1
InChIInChI=1S/C15H23NO4S/c1-5-14(17)12-8-7-9-13(10-12)21(19,20)16(6-2)11-15(3,4)18/h7-10,18H,5-6,11H2,1-4H3
InChIKeyOZTJKTRXBCQQML-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.06
Rot. Bonds7

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

N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide (PubChem CID 79379246) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
PubChem CID79379246
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1
InChIInChI=1S/C15H23NO4S/c1-5-14(17)12-8-7-9-13(10-12)21(19,20)16(6-2)11-15(3,4)18/h7-10,18H,5-6,11H2,1-4H3
InChIKeyOZTJKTRXBCQQML-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide
CID 79376544
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
N-(2-hydroxyethyl)-3-propanoyl-N-propylbenzenesulfonamide
CID 61252203
3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79378974
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191
3-propanoylbenzenesulfonic acid
CID 148597255
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
N-ethyl-N-(1-methoxypropan-2-yl)-3-propanoylbenzenesulfonamide
CID 61254119
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide (CID 79379246) is N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1.
What is the InChIKey of N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide?
The InChIKey is OZTJKTRXBCQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-14(17)12-8-7-9-13(10-12)21(19,20)16(6-2)11-15(3,4)18/h7-10,18H,5-6,11H2,1-4H3.
What are the key properties of N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide?
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 79379246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).