N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C17H25FN2O3S2 — CID 4791699

IUPACN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25FN2O3S2/c1-24-13-10-15(17(21)20-11-6-2-3-7-12-20)19-25(22,23)16-9-5-4-8-14(16)18/h4-5,8-9,15,19H,2-3,6-7,10-13H2,1H3
InChIKeyPUVLBVPQNCJMFX-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.63
Rot. Bonds7

About N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 4791699) has the molecular formula C17H25FN2O3S2 and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID4791699
Molecular FormulaC17H25FN2O3S2
Molecular Weight388.53 g/mol
Exact Mass388.13
IUPAC NameN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25FN2O3S2/c1-24-13-10-15(17(21)20-11-6-2-3-7-12-20)19-25(22,23)16-9-5-4-8-14(16)18/h4-5,8-9,15,19H,2-3,6-7,10-13H2,1H3
InChIKeyPUVLBVPQNCJMFX-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 2129437
N-[1-(1-azepanylcarbonyl)-2-methylpropyl]benzenesulfonamide
CID 6460522
N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2813201
Cambridge id 6458207
CID 2284358
2-[(2-fluorophenyl)sulfonylamino]-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide
CID 4878801
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzenesulfonamide
CID 24687651
N-(butan-2-yl)-1-[(4-fluorophenyl)sulfonyl]piperidine-2-carboxamide
CID 6619154
3,4-difluoro-N-(2-oxo-3-azepanyl)benzenesulfonamide
CID 2738662
N-cycloheptyl-N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 893696
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 894307
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 2196419
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 4830029

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 4791699) is N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCC1.
What is the InChIKey of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is PUVLBVPQNCJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S2/c1-24-13-10-15(17(21)20-11-6-2-3-7-12-20)19-25(22,23)16-9-5-4-8-14(16)18/h4-5,8-9,15,19H,2-3,6-7,10-13H2,1H3.
What are the key properties of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 4791699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).