1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea

C22H33FN4O4S — CID 16614919

IUPAC1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCCC1
InChIInChI=1S/C22H33FN4O4S/c23-18-9-11-20(12-10-18)32(30,31)27-15-5-14-26(16-17-27)21(28)8-4-13-24-22(29)25-19-6-2-1-3-7-19/h9-12,19H,1-8,13-17H2,(H2,24,25,29)
InChIKeyALKMENVRUQQBBX-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.46
Rot. Bonds7

About 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea

1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea (PubChem CID 16614919) has the molecular formula C22H33FN4O4S and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
PubChem CID16614919
Molecular FormulaC22H33FN4O4S
Molecular Weight468.60 g/mol
Exact Mass468.22
IUPAC Name1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
SMILESO=C(NCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCCC1
InChIInChI=1S/C22H33FN4O4S/c23-18-9-11-20(12-10-18)32(30,31)27-15-5-14-26(16-17-27)21(28)8-4-13-24-22(29)25-19-6-2-1-3-7-19/h9-12,19H,1-8,13-17H2,(H2,24,25,29)
InChIKeyALKMENVRUQQBBX-UHFFFAOYSA-N
XLogP2.46
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea 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-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836
N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 55794163
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]urea
CID 173136881
2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167830743
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
1-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 55724164

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea (CID 16614919) is 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea is O=C(NCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The InChIKey is ALKMENVRUQQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O4S/c23-18-9-11-20(12-10-18)32(30,31)27-15-5-14-26(16-17-27)21(28)8-4-13-24-22(29)25-19-6-2-1-3-7-19/h9-12,19H,1-8,13-17H2,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea has a molecular weight of 468.60 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 16614919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).