N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C25H29N3O4S — CID 20880584

IUPACN-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIInChI=1S/C25H29N3O4S/c1-32-22-8-2-5-19(15-22)16-27-25(29)21-12-10-18(11-13-21)17-28-33(30,31)23-9-3-6-20-7-4-14-26-24(20)23/h2-9,14-15,18,21,28H,10-13,16-17H2,1H3,(H,27,29)
InChIKeyZRJYYQFKBLCOQZ-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.64
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 20880584) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID20880584
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIInChI=1S/C25H29N3O4S/c1-32-22-8-2-5-19(15-22)16-27-25(29)21-12-10-18(11-13-21)17-28-33(30,31)23-9-3-6-20-7-4-14-26-24(20)23/h2-9,14-15,18,21,28H,10-13,16-17H2,1H3,(H,27,29)
InChIKeyZRJYYQFKBLCOQZ-UHFFFAOYSA-N
XLogP3.64
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 20880584) is N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is ZRJYYQFKBLCOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-32-22-8-2-5-19(15-22)16-27-25(29)21-12-10-18(11-13-21)17-28-33(30,31)23-9-3-6-20-7-4-14-26-24(20)23/h2-9,14-15,18,21,28H,10-13,16-17H2,1H3,(H,27,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20880584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).