3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide

C17H24F2N2O4S — CID 131962993

IUPAC3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC(F)(F)C2)c1
InChIInChI=1S/C17H24F2N2O4S/c1-4-21(5-2)26(23,24)14-7-6-13(3)15(10-14)16(22)20-8-9-25-12-17(18,19)11-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyAYTLABHAWQLGEQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.13
Rot. Bonds5

About 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide

3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 131962993) has the molecular formula C17H24F2N2O4S and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID131962993
Molecular FormulaC17H24F2N2O4S
Molecular Weight390.45 g/mol
Exact Mass390.14
IUPAC Name3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC(F)(F)C2)c1
InChIInChI=1S/C17H24F2N2O4S/c1-4-21(5-2)26(23,24)14-7-6-13(3)15(10-14)16(22)20-8-9-25-12-17(18,19)11-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyAYTLABHAWQLGEQ-UHFFFAOYSA-N
XLogP2.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide with MolForge

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320395
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
N-benzyl-4-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 4808018

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide (CID 131962993) is 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC(F)(F)C2)c1.
What is the InChIKey of 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is AYTLABHAWQLGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O4S/c1-4-21(5-2)26(23,24)14-7-6-13(3)15(10-14)16(22)20-8-9-25-12-17(18,19)11-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide?
3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 390.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 131962993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).