N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C25H36N4O3S — CID 5309973

IUPACN-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H36N4O3S/c30-25(27-15-18-29-16-3-1-2-4-17-29)22-12-10-20(11-13-22)19-28-33(31,32)23-9-5-7-21-8-6-14-26-24(21)23/h5-9,14,20,22,28H,1-4,10-13,15-19H2,(H,27,30)
InChIKeyDGNGVTZGICSVCM-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.31
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 5309973) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID5309973
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H36N4O3S/c30-25(27-15-18-29-16-3-1-2-4-17-29)22-12-10-20(11-13-22)19-28-33(31,32)23-9-5-7-21-8-6-14-26-24(21)23/h5-9,14,20,22,28H,1-4,10-13,15-19H2,(H,27,30)
InChIKeyDGNGVTZGICSVCM-UHFFFAOYSA-N
XLogP3.31
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 5309973) is N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is O=C(NCCN1CCCCCC1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is DGNGVTZGICSVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c30-25(27-15-18-29-16-3-1-2-4-17-29)22-12-10-20(11-13-22)19-28-33(31,32)23-9-5-7-21-8-6-14-26-24(21)23/h5-9,14,20,22,28H,1-4,10-13,15-19H2,(H,27,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5309973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).