azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C17H24N2O3S — CID 2308402

IUPACazepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-11-3-1-2-4-12-18)15-7-9-16(10-8-15)23(21,22)19-13-5-6-14-19/h7-10H,1-6,11-14H2
InChIKeyRGPSIIHCSVPIQH-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.49
Rot. Bonds3

About azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 2308402) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID2308402
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameazepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C17H24N2O3S/c20-17(18-11-3-1-2-4-12-18)15-7-9-16(10-8-15)23(21,22)19-13-5-6-14-19/h7-10H,1-6,11-14H2
InChIKeyRGPSIIHCSVPIQH-UHFFFAOYSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 2308402) is azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is RGPSIIHCSVPIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17(18-11-3-1-2-4-12-18)15-7-9-16(10-8-15)23(21,22)19-13-5-6-14-19/h7-10H,1-6,11-14H2.
What are the key properties of azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 336.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2308402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).