1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane

C22H22ClFN2O2S — CID 2795955

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2S/c23-21-7-3-8-22(24)20(21)16-25-11-4-12-26(14-13-25)29(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-3,5-10,15H,4,11-14,16H2
InChIKeyXKZADBYVTHXRMU-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.53
Rot. Bonds4

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane

1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane (PubChem CID 2795955) has the molecular formula C22H22ClFN2O2S and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane
PubChem CID2795955
Molecular FormulaC22H22ClFN2O2S
Molecular Weight432.95 g/mol
Exact Mass432.11
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2S/c23-21-7-3-8-22(24)20(21)16-25-11-4-12-26(14-13-25)29(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-3,5-10,15H,4,11-14,16H2
InChIKeyXKZADBYVTHXRMU-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane (CID 2795955) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane is O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The InChIKey is XKZADBYVTHXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2S/c23-21-7-3-8-22(24)20(21)16-25-11-4-12-26(14-13-25)29(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-3,5-10,15H,4,11-14,16H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane has a molecular weight of 432.95 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 2795955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).