N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide

C27H24N2O3S — CID 3388555

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
SMILESCC(C)c1ccc(Sc2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C27H24N2O3S/c1-17(2)19-8-10-20(11-9-19)33-26-14-22(21-5-3-4-6-23(21)29-26)27(30)28-15-18-7-12-24-25(13-18)32-16-31-24/h3-14,17H,15-16H2,1-2H3,(H,28,30)
InChIKeyDWXVLZOEENSOMZ-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.17
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 3388555) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID3388555
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
SMILESCC(C)c1ccc(Sc2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C27H24N2O3S/c1-17(2)19-8-10-20(11-9-19)33-26-14-22(21-5-3-4-6-23(21)29-26)27(30)28-15-18-7-12-24-25(13-18)32-16-31-24/h3-14,17H,15-16H2,1-2H3,(H,28,30)
InChIKeyDWXVLZOEENSOMZ-UHFFFAOYSA-N
XLogP6.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216223
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide (CID 3388555) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide is CC(C)c1ccc(Sc2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is DWXVLZOEENSOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-17(2)19-8-10-20(11-9-19)33-26-14-22(21-5-3-4-6-23(21)29-26)27(30)28-15-18-7-12-24-25(13-18)32-16-31-24/h3-14,17H,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 3388555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).