(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone

C19H18F4N2O4S — CID 78849520

IUPAC(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C19H18F4N2O4S/c20-15-7-2-1-6-14(15)18(26)24-10-5-11-25(13-12-24)30(27,28)17-9-4-3-8-16(17)29-19(21,22)23/h1-4,6-9H,5,10-13H2
InChIKeyMDQVJXSVEMTLNJ-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.26
Rot. Bonds4

About (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 78849520) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID78849520
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC Name(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C19H18F4N2O4S/c20-15-7-2-1-6-14(15)18(26)24-10-5-11-25(13-12-24)30(27,28)17-9-4-3-8-16(17)29-19(21,22)23/h1-4,6-9H,5,10-13H2
InChIKeyMDQVJXSVEMTLNJ-UHFFFAOYSA-N
XLogP3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 71864041
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 55512284
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone (CID 78849520) is (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1F)N1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is MDQVJXSVEMTLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c20-15-7-2-1-6-14(15)18(26)24-10-5-11-25(13-12-24)30(27,28)17-9-4-3-8-16(17)29-19(21,22)23/h1-4,6-9H,5,10-13H2.
What are the key properties of (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 446.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78849520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).