1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane

C19H22ClNO2S — CID 121146240

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2
InChIKeyUOQBETVKMMHDOX-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.44
Rot. Bonds4

About 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane

1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane (PubChem CID 121146240) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
PubChem CID121146240
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2
InChIKeyUOQBETVKMMHDOX-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847
1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146243
3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
CID 121146377
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
(3R)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641842
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
CID 121146773
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 110394846
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68843715
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane (CID 121146240) is 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
The InChIKey is UOQBETVKMMHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c20-19-11-9-16(10-12-19)15-24(22,23)21-13-5-4-8-18(14-21)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-15H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane?
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane has a molecular weight of 363.91 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane is sourced from PubChem (CID 121146240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).