N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole

C21H28N4O3S — CID 158057810

IUPACN,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole
SMILESCNc1ccnc2cc(C)c(S(=O)(=O)C3CCOCC3)cc12.Cc1cn[nH]c1C
InChIInChI=1S/C16H20N2O3S.C5H8N2/c1-11-9-15-13(14(17-2)3-6-18-15)10-16(11)22(19,20)12-4-7-21-8-5-12;1-4-3-6-7-5(4)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,17,18);3H,1-2H3,(H,6,7)
InChIKeyFKGXHNVGGOCFCM-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.56
Rot. Bonds3

About N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole

N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole (PubChem CID 158057810) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound NameN,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole
PubChem CID158057810
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole
SMILESCNc1ccnc2cc(C)c(S(=O)(=O)C3CCOCC3)cc12.Cc1cn[nH]c1C
InChIInChI=1S/C16H20N2O3S.C5H8N2/c1-11-9-15-13(14(17-2)3-6-18-15)10-16(11)22(19,20)12-4-7-21-8-5-12;1-4-3-6-7-5(4)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,17,18);3H,1-2H3,(H,6,7)
InChIKeyFKGXHNVGGOCFCM-UHFFFAOYSA-N
XLogP3.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole?
The IUPAC name of N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole (CID 158057810) is N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole.
What is the SMILES notation for N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole?
The canonical SMILES for N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole is CNc1ccnc2cc(C)c(S(=O)(=O)C3CCOCC3)cc12.Cc1cn[nH]c1C.
What is the InChIKey of N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole?
The InChIKey is FKGXHNVGGOCFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S.C5H8N2/c1-11-9-15-13(14(17-2)3-6-18-15)10-16(11)22(19,20)12-4-7-21-8-5-12;1-4-3-6-7-5(4)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,17,18);3H,1-2H3,(H,6,7).
What are the key properties of N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole?
N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole has a molecular weight of 416.55 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 158057810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).