(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone

C23H28FN3O4S — CID 40927616

IUPAC(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESO=C([C@H](c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1
InChIInChI=1S/C23H28FN3O4S/c24-20-7-9-21(10-8-20)32(29,30)27-12-4-11-25(13-14-27)22(19-5-2-1-3-6-19)23(28)26-15-17-31-18-16-26/h1-3,5-10,22H,4,11-18H2/t22-/m0/s1
InChIKeyQWEOSNPLRTWHIA-QFIPXVFZSA-N
MW461.56 g/mol
LogP2.12
Rot. Bonds5

About (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone

(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 40927616) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID40927616
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESO=C([C@H](c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1
InChIInChI=1S/C23H28FN3O4S/c24-20-7-9-21(10-8-20)32(29,30)27-12-4-11-25(13-14-27)22(19-5-2-1-3-6-19)23(28)26-15-17-31-18-16-26/h1-3,5-10,22H,4,11-18H2/t22-/m0/s1
InChIKeyQWEOSNPLRTWHIA-QFIPXVFZSA-N
XLogP2.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone 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

1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 42925327
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-yl-2-phenylethanone
CID 42886214
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 17411694
N-[(4-fluorophenyl)-phenylmethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55582803
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone (CID 40927616) is (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone is O=C([C@H](c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is QWEOSNPLRTWHIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c24-20-7-9-21(10-8-20)32(29,30)27-12-4-11-25(13-14-27)22(19-5-2-1-3-6-19)23(28)26-15-17-31-18-16-26/h1-3,5-10,22H,4,11-18H2/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 461.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 40927616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).