N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C20H24FN3O5S2 — CID 55935351

IUPACN-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O5S2/c1-16(22-30(26,27)18-6-3-2-4-7-18)20(25)23-12-5-13-24(15-14-23)31(28,29)19-10-8-17(21)9-11-19/h2-4,6-11,16,22H,5,12-15H2,1H3/t16-/m0/s1
InChIKeyCFKCRWXMINZZPM-INIZCTEOSA-N
MW469.56 g/mol
LogP1.42
Rot. Bonds6

About N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 55935351) has the molecular formula C20H24FN3O5S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID55935351
Molecular FormulaC20H24FN3O5S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O5S2/c1-16(22-30(26,27)18-6-3-2-4-7-18)20(25)23-12-5-13-24(15-14-23)31(28,29)19-10-8-17(21)9-11-19/h2-4,6-11,16,22H,5,12-15H2,1H3/t16-/m0/s1
InChIKeyCFKCRWXMINZZPM-INIZCTEOSA-N
XLogP1.42
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 4037453
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 42925327
3-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94217942
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 9255096

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 55935351) is N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is CFKCRWXMINZZPM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN3O5S2/c1-16(22-30(26,27)18-6-3-2-4-7-18)20(25)23-12-5-13-24(15-14-23)31(28,29)19-10-8-17(21)9-11-19/h2-4,6-11,16,22H,5,12-15H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 469.56 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55935351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).