azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone

C20H22F2N2OS — CID 2313407

IUPACazepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
SMILESO=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1
InChIInChI=1S/C20H22F2N2OS/c21-20(22)26-16-11-9-15(10-12-16)23-18-8-4-3-7-17(18)19(25)24-13-5-1-2-6-14-24/h3-4,7-12,20,23H,1-2,5-6,13-14H2
InChIKeyIBDAZHHSRBJXSW-UHFFFAOYSA-N
MW376.47 g/mol
LogP5.76
Rot. Bonds5

About azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone

azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone (PubChem CID 2313407) has the molecular formula C20H22F2N2OS and a molecular weight of 376.47 g/mol. Its IUPAC name is azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
PubChem CID2313407
Molecular FormulaC20H22F2N2OS
Molecular Weight376.47 g/mol
Exact Mass376.14
IUPAC Nameazepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
SMILESO=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1
InChIInChI=1S/C20H22F2N2OS/c21-20(22)26-16-11-9-15(10-12-16)23-18-8-4-3-7-17(18)19(25)24-13-5-1-2-6-14-24/h3-4,7-12,20,23H,1-2,5-6,13-14H2
InChIKeyIBDAZHHSRBJXSW-UHFFFAOYSA-N
XLogP5.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55520479
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
CID 6973014
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
CID 112767631

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone?
The IUPAC name of azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone (CID 2313407) is azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone is O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone?
The InChIKey is IBDAZHHSRBJXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS/c21-20(22)26-16-11-9-15(10-12-16)23-18-8-4-3-7-17(18)19(25)24-13-5-1-2-6-14-24/h3-4,7-12,20,23H,1-2,5-6,13-14H2.
What are the key properties of azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone?
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone has a molecular weight of 376.47 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone is sourced from PubChem (CID 2313407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).