[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C25H32FN3O4S — CID 55623150

IUPAC[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCC1CN(Cc2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC(C)O1
InChIInChI=1S/C25H32FN3O4S/c1-19-16-27(17-20(2)33-19)18-21-4-6-22(7-5-21)25(30)28-12-3-13-29(15-14-28)34(31,32)24-10-8-23(26)9-11-24/h4-11,19-20H,3,12-18H2,1-2H3
InChIKeyIKLMGEZKNJXHNY-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.97
Rot. Bonds5

About [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 55623150) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID55623150
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCC1CN(Cc2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC(C)O1
InChIInChI=1S/C25H32FN3O4S/c1-19-16-27(17-20(2)33-19)18-21-4-6-22(7-5-21)25(30)28-12-3-13-29(15-14-28)34(31,32)24-10-8-23(26)9-11-24/h4-11,19-20H,3,12-18H2,1-2H3
InChIKeyIKLMGEZKNJXHNY-UHFFFAOYSA-N
XLogP2.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850014
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 154749674
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
1-[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55623264
[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95290672

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 55623150) is [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is CC1CN(Cc2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC(C)O1.
What is the InChIKey of [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is IKLMGEZKNJXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-19-16-27(17-20(2)33-19)18-21-4-6-22(7-5-21)25(30)28-12-3-13-29(15-14-28)34(31,32)24-10-8-23(26)9-11-24/h4-11,19-20H,3,12-18H2,1-2H3.
What are the key properties of [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55623150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).