N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide

C21H26FN3O3S — CID 86934979

IUPACN-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-29(27,28)23-20-6-3-2-5-18(20)15-21(26)25-12-4-11-24(13-14-25)16-17-7-9-19(22)10-8-17/h2-3,5-10,23H,4,11-16H2,1H3
InChIKeyGXRQFIQNJLSEJA-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.47
Rot. Bonds6

About N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide

N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide (PubChem CID 86934979) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
PubChem CID86934979
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-29(27,28)23-20-6-3-2-5-18(20)15-21(26)25-12-4-11-24(13-14-25)16-17-7-9-19(22)10-8-17/h2-3,5-10,23H,4,11-16H2,1H3
InChIKeyGXRQFIQNJLSEJA-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935231
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
CID 122570069
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757
N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide
CID 38045898
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide (CID 86934979) is N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1CC(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide?
The InChIKey is GXRQFIQNJLSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-29(27,28)23-20-6-3-2-5-18(20)15-21(26)25-12-4-11-24(13-14-25)16-17-7-9-19(22)10-8-17/h2-3,5-10,23H,4,11-16H2,1H3.
What are the key properties of N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide?
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 86934979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).