N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide

C13H23N3O4S — CID 22901439

IUPACN-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
SMILESCCCCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21
InChIInChI=1S/C13H23N3O4S/c1-3-4-9-15(2)21(18,19)10-11-7-5-6-8-12-14-20-13(17)16(11)12/h11H,3-10H2,1-2H3
InChIKeyUYWHBGVEWWPLBK-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.17
Rot. Bonds6

About N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide

N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide (PubChem CID 22901439) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
PubChem CID22901439
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
SMILESCCCCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21
InChIInChI=1S/C13H23N3O4S/c1-3-4-9-15(2)21(18,19)10-11-7-5-6-8-12-14-20-13(17)16(11)12/h11H,3-10H2,1-2H3
InChIKeyUYWHBGVEWWPLBK-UHFFFAOYSA-N
XLogP1.17
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide with MolForge

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Related Compounds

ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
CID 91424748
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 90919418
N-butyl-N,2-dimethylpiperidine-1-sulfonamide
CID 128927637
N-butyl-1-chloro-N-methylmethanesulfonamide
CID 63666140
N-(3-bromopropyl)-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 106441751
N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
CID 81103069
(2R)-1-[butyl(methyl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 78923008
N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7286937
tert-butyl 3-[[butyl(methyl)sulfamoyl]methyl]azetidine-1-carboxylate
CID 126823140
4-(2-ethylpiperidin-1-yl)sulfonyl-5-methyl-1,2-oxazol-3-amine
CID 56923137
2-[methyl(pentyl)amino]cyclohexan-1-one
CID 43796037

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide?
The IUPAC name of N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide (CID 22901439) is N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide.
What is the SMILES notation for N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide?
The canonical SMILES for N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide is CCCCN(C)S(=O)(=O)CC1CCCCc2noc(=O)n21.
What is the InChIKey of N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide?
The InChIKey is UYWHBGVEWWPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-3-4-9-15(2)21(18,19)10-11-7-5-6-8-12-14-20-13(17)16(11)12/h11H,3-10H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide?
N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide is sourced from PubChem (CID 22901439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).