N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide

C22H23N3O3S — CID 4009418

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O3S/c26-22(21-13-12-17-8-3-4-11-20(17)24-21)23-18-9-7-10-19(16-18)29(27,28)25-14-5-1-2-6-15-25/h3-4,7-13,16H,1-2,5-6,14-15H2,(H,23,26)
InChIKeyWBPMVMZIBDGXGE-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.05
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide (PubChem CID 4009418) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide
PubChem CID4009418
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O3S/c26-22(21-13-12-17-8-3-4-11-20(17)24-21)23-18-9-7-10-19(16-18)29(27,28)25-14-5-1-2-6-15-25/h3-4,7-13,16H,1-2,5-6,14-15H2,(H,23,26)
InChIKeyWBPMVMZIBDGXGE-UHFFFAOYSA-N
XLogP4.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide (CID 4009418) is N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2ccccc2n1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide?
The InChIKey is WBPMVMZIBDGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-22(21-13-12-17-8-3-4-11-20(17)24-21)23-18-9-7-10-19(16-18)29(27,28)25-14-5-1-2-6-15-25/h3-4,7-13,16H,1-2,5-6,14-15H2,(H,23,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 4009418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).