3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

C22H26ClNO2S — CID 121146815

IUPAC3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h8-13,15,20H,1-7,14,16H2
InChIKeyZNPMQTQDVZUCIG-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.18
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (PubChem CID 121146815) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
PubChem CID121146815
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h8-13,15,20H,1-7,14,16H2
InChIKeyZNPMQTQDVZUCIG-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.18
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-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
3-[(4-chlorophenyl)methoxy]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 53008544
(3R)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962436
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
CID 121146773
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 63397341
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121146387

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The IUPAC name of 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (CID 121146815) is 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The canonical SMILES for 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The InChIKey is ZNPMQTQDVZUCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h8-13,15,20H,1-7,14,16H2.
What are the key properties of 3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane has a molecular weight of 403.98 g/mol, XLogP of 5.18, 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-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is sourced from PubChem (CID 121146815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).