3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane

C19H21ClFNO2S — CID 121146863

IUPAC3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClFNO2S/c1-14-12-18(21)9-10-19(14)25(23,24)22-11-3-2-4-16(13-22)15-5-7-17(20)8-6-15/h5-10,12,16H,2-4,11,13H2,1H3
InChIKeyUNOGSIPUOJCVMI-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.75
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane

3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane (PubChem CID 121146863) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
PubChem CID121146863
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClFNO2S/c1-14-12-18(21)9-10-19(14)25(23,24)22-11-3-2-4-16(13-22)15-5-7-17(20)8-6-15/h5-10,12,16H,2-4,11,13H2,1H3
InChIKeyUNOGSIPUOJCVMI-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
CID 121146773
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane (CID 121146863) is 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane is Cc1cc(F)ccc1S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane?
The InChIKey is UNOGSIPUOJCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-14-12-18(21)9-10-19(14)25(23,24)22-11-3-2-4-16(13-22)15-5-7-17(20)8-6-15/h5-10,12,16H,2-4,11,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane?
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane has a molecular weight of 381.90 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane is sourced from PubChem (CID 121146863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).