N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C25H27N3O5S — CID 20969641

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H27N3O5S/c29-25(27-14-18-8-11-21-22(13-18)33-16-32-21)20-9-6-17(7-10-20)15-28-34(30,31)23-5-1-3-19-4-2-12-26-24(19)23/h1-5,8,11-13,17,20,28H,6-7,9-10,14-16H2,(H,27,29)
InChIKeyHRDLQNFGPAKWTB-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.36
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 20969641) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID20969641
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C25H27N3O5S/c29-25(27-14-18-8-11-21-22(13-18)33-16-32-21)20-9-6-17(7-10-20)15-28-34(30,31)23-5-1-3-19-4-2-12-26-24(19)23/h1-5,8,11-13,17,20,28H,6-7,9-10,14-16H2,(H,27,29)
InChIKeyHRDLQNFGPAKWTB-UHFFFAOYSA-N
XLogP3.36
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 20969641) is N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is HRDLQNFGPAKWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c29-25(27-14-18-8-11-21-22(13-18)33-16-32-21)20-9-6-17(7-10-20)15-28-34(30,31)23-5-1-3-19-4-2-12-26-24(19)23/h1-5,8,11-13,17,20,28H,6-7,9-10,14-16H2,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20969641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).