N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide

C15H23NO4S — CID 103836509

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)CCO)c1
InChIInChI=1S/C15H23NO4S/c1-4-14(18)12-6-5-7-13(10-12)21(19,20)16-11-15(2,3)8-9-17/h5-7,10,16-17H,4,8-9,11H2,1-3H3
InChIKeyWLVOEWDIRKURIQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.97
Rot. Bonds8

About N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide

N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide (PubChem CID 103836509) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
PubChem CID103836509
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)CCO)c1
InChIInChI=1S/C15H23NO4S/c1-4-14(18)12-6-5-7-13(10-12)21(19,20)16-11-15(2,3)8-9-17/h5-7,10,16-17H,4,8-9,11H2,1-3H3
InChIKeyWLVOEWDIRKURIQ-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide (CID 103836509) is N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)CCO)c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide?
The InChIKey is WLVOEWDIRKURIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-14(18)12-6-5-7-13(10-12)21(19,20)16-11-15(2,3)8-9-17/h5-7,10,16-17H,4,8-9,11H2,1-3H3.
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide?
N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 103836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).