N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide

C16H20N2O4S — CID 71912550

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCc2c(C)noc2C)c1
InChIInChI=1S/C16H20N2O4S/c1-4-16(19)13-6-5-7-14(10-13)23(20,21)17-9-8-15-11(2)18-22-12(15)3/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyBSSYYEPHIWOGKS-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.41
Rot. Bonds7

About N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide (PubChem CID 71912550) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide
PubChem CID71912550
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCc2c(C)noc2C)c1
InChIInChI=1S/C16H20N2O4S/c1-4-16(19)13-6-5-7-14(10-13)23(20,21)17-9-8-15-11(2)18-22-12(15)3/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyBSSYYEPHIWOGKS-UHFFFAOYSA-N
XLogP2.41
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propanoylbenzenesulfonamide
CID 106401477
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-propanoylbenzenesulfonamide
CID 103823879
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propanoylbenzenesulfonamide
CID 71912536
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 47864349
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbenzamide
CID 110422781

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide (CID 71912550) is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCCc2c(C)noc2C)c1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide?
The InChIKey is BSSYYEPHIWOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-16(19)13-6-5-7-14(10-13)23(20,21)17-9-8-15-11(2)18-22-12(15)3/h5-7,10,17H,4,8-9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide?
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 71912550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).