1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane

C20H25FN2O2S — CID 56513139

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2S/c1-17-6-2-3-8-19(17)15-22-10-5-11-23(13-12-22)26(24,25)16-18-7-4-9-20(21)14-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3
InChIKeyYNOKKLGEDKKPHF-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.17
Rot. Bonds5

About 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane

1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 56513139) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID56513139
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2S/c1-17-6-2-3-8-19(17)15-22-10-5-11-23(13-12-22)26(24,25)16-18-7-4-9-20(21)14-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3
InChIKeyYNOKKLGEDKKPHF-UHFFFAOYSA-N
XLogP3.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 56587176
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 39657963
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
N-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283629
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane (CID 56513139) is 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane is Cc1ccccc1CN1CCCN(S(=O)(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is YNOKKLGEDKKPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-17-6-2-3-8-19(17)15-22-10-5-11-23(13-12-22)26(24,25)16-18-7-4-9-20(21)14-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane?
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 376.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 56513139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).