5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C13H17FN2O3S — CID 6976095

IUPAC5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C13H17FN2O3S/c1-9-5-6-10(14)8-12(9)20(18,19)16-11-4-2-3-7-15-13(11)17/h5-6,8,11,16H,2-4,7H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyPHDRRBAVPFTMLS-LLVKDONJSA-N
MW300.35 g/mol
LogP1.08
Rot. Bonds3

About 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 6976095) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID6976095
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C13H17FN2O3S/c1-9-5-6-10(14)8-12(9)20(18,19)16-11-4-2-3-7-15-13(11)17/h5-6,8,11,16H,2-4,7H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyPHDRRBAVPFTMLS-LLVKDONJSA-N
XLogP1.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(formamidomethanaminium)-N-hydroxybutanamide
CID 6539693
(2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-[(1S)-1-formamidoethan-1-aminium]-N-hydroxybutanamide
CID 6539695
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 2129437
N-(2-oxoazepan-3-yl)naphthalene-1-sulfonamide
CID 2738666
4-ethyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2738684
N-[1-(1-azepanylcarbonyl)-2-methylpropyl]benzenesulfonamide
CID 6460522
(S)-N-butyl-3-((S)-2-(4-fluorophenylsulfonamido)-3-methylbutanamido)-5-methyl-2-oxohexanamide
CID 9956417
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10916049
4-cyano-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2805755
N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2813201
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 894193
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2948474

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 6976095) is 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is PHDRRBAVPFTMLS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-5-6-10(14)8-12(9)20(18,19)16-11-4-2-3-7-15-13(11)17/h5-6,8,11,16H,2-4,7H2,1H3,(H,15,17)/t11-/m1/s1.
What are the key properties of 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 300.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 6976095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).