1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane

C19H29ClN2O2S — CID 50848071

IUPAC1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C19H29ClN2O2S/c20-19-7-5-18(6-8-19)16-25(23,24)22-13-9-17(10-14-22)15-21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-16H2
InChIKeyAFTFPNUJAUNMNW-UHFFFAOYSA-N
MW384.97 g/mol
LogP3.76
Rot. Bonds5

About 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane

1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane (PubChem CID 50848071) has the molecular formula C19H29ClN2O2S and a molecular weight of 384.97 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
PubChem CID50848071
Molecular FormulaC19H29ClN2O2S
Molecular Weight384.97 g/mol
Exact Mass384.16
IUPAC Name1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C19H29ClN2O2S/c20-19-7-5-18(6-8-19)16-25(23,24)22-13-9-17(10-14-22)15-21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-16H2
InChIKeyAFTFPNUJAUNMNW-UHFFFAOYSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.97
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane (CID 50848071) is 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The InChIKey is AFTFPNUJAUNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O2S/c20-19-7-5-18(6-8-19)16-25(23,24)22-13-9-17(10-14-22)15-21-11-3-1-2-4-12-21/h5-8,17H,1-4,9-16H2.
What are the key properties of 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane has a molecular weight of 384.97 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane is sourced from PubChem (CID 50848071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).