1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

C16H23FN2O3S — CID 134160894

IUPAC1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)ccc1F
InChIInChI=1S/C16H23FN2O3S/c1-13-11-15(3-4-16(13)17)23(20,21)19-7-2-6-18(8-9-19)14-5-10-22-12-14/h3-4,11,14H,2,5-10,12H2,1H3
InChIKeyLGVFRDZTZQJDBA-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.62
Rot. Bonds3

About 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (PubChem CID 134160894) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
PubChem CID134160894
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)ccc1F
InChIInChI=1S/C16H23FN2O3S/c1-13-11-15(3-4-16(13)17)23(20,21)19-7-2-6-18(8-9-19)14-5-10-22-12-14/h3-4,11,14H,2,5-10,12H2,1H3
InChIKeyLGVFRDZTZQJDBA-UHFFFAOYSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
CID 126792044
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(oxolan-3-yl)piperazine
CID 71907976
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-[(3R)-oxolan-3-yl]-4-(4-propylphenyl)sulfonylpiperazine
CID 97098948
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 131901038
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
4-fluoro-3-methyl-N-(3-morpholin-4-ylcyclobutyl)benzenesulfonamide
CID 126822199
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (CID 134160894) is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is Cc1cc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The InChIKey is LGVFRDZTZQJDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-13-11-15(3-4-16(13)17)23(20,21)19-7-2-6-18(8-9-19)14-5-10-22-12-14/h3-4,11,14H,2,5-10,12H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane has a molecular weight of 342.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 134160894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).