N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C21H26FN3O3S — CID 42000751

IUPACN-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3F)CC2)cc1
InChIInChI=1S/C21H26FN3O3S/c1-17-7-9-19(10-8-17)29(27,28)25-12-4-11-24(13-14-25)16-21(26)23-15-18-5-2-3-6-20(18)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyGABYBQYJWLAEST-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.15
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 42000751) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID42000751
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3F)CC2)cc1
InChIInChI=1S/C21H26FN3O3S/c1-17-7-9-19(10-8-17)29(27,28)25-12-4-11-24(13-14-25)16-21(26)23-15-18-5-2-3-6-20(18)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
InChIKeyGABYBQYJWLAEST-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide 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

N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8688511
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2455653
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-ethyl-2-[4-(3-fluoro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 60539728
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 17423043
N-[(3-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 26428931
N-[(2-chlorophenyl)methyl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27217730
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
3-(2-fluorophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55737007

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 42000751) is N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3F)CC2)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is GABYBQYJWLAEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-17-7-9-19(10-8-17)29(27,28)25-12-4-11-24(13-14-25)16-21(26)23-15-18-5-2-3-6-20(18)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 42000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).