(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane

C19H21ClFNO2S — CID 95079122

IUPAC(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H21ClFNO2S/c1-14-6-5-7-15(12-14)19-8-3-2-4-11-22(19)25(23,24)16-9-10-18(21)17(20)13-16/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3/t19-/m0/s1
InChIKeyFHTODLHDWBLKGI-IBGZPJMESA-N
MW381.90 g/mol
LogP5.09
Rot. Bonds3

About (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane

(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane (PubChem CID 95079122) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
PubChem CID95079122
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H21ClFNO2S/c1-14-6-5-7-15(12-14)19-8-3-2-4-11-22(19)25(23,24)16-9-10-18(21)17(20)13-16/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3/t19-/m0/s1
InChIKeyFHTODLHDWBLKGI-IBGZPJMESA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.90
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 53096226
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 95078996
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 53096212

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane (CID 95079122) is (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane.
What is the SMILES notation for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The canonical SMILES for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane is Cc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The InChIKey is FHTODLHDWBLKGI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-14-6-5-7-15(12-14)19-8-3-2-4-11-22(19)25(23,24)16-9-10-18(21)17(20)13-16/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane has a molecular weight of 381.90 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane is sourced from PubChem (CID 95079122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).