N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide

C23H30FN3O3S — CID 38045898

IUPACN-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C23H30FN3O3S/c1-18-5-10-22(15-19(18)2)31(29,30)25(3)17-23(28)27-12-4-11-26(13-14-27)16-20-6-8-21(24)9-7-20/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyUTAYTLQGXKJJES-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.80
Rot. Bonds6

About N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide

N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide (PubChem CID 38045898) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide
PubChem CID38045898
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C23H30FN3O3S/c1-18-5-10-22(15-19(18)2)31(29,30)25(3)17-23(28)27-12-4-11-26(13-14-27)16-20-6-8-21(24)9-7-20/h5-10,15H,4,11-14,16-17H2,1-3H3
InChIKeyUTAYTLQGXKJJES-UHFFFAOYSA-N
XLogP2.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
N,3,4-trimethyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119491114
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 45375201
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
N-[2-(azepan-1-yl)-2-oxoethyl]-4-ethoxy-N,3-dimethylbenzenesulfonamide
CID 45373770
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
CID 122570069

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide (CID 38045898) is N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide?
The InChIKey is UTAYTLQGXKJJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-18-5-10-22(15-19(18)2)31(29,30)25(3)17-23(28)27-12-4-11-26(13-14-27)16-20-6-8-21(24)9-7-20/h5-10,15H,4,11-14,16-17H2,1-3H3.
What are the key properties of N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide?
N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-N,3,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 38045898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).