N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide

C21H33ClN4O3S — CID 124815024

IUPACN-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide
SMILESCN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C21H33ClN4O3S/c1-24(2)19-13-16(22)20(30(28,29)25(3)4)12-15(19)21(27)23-17-10-11-26(5)18-9-7-6-8-14(17)18/h12-14,17-18H,6-11H2,1-5H3,(H,23,27)/t14-,17+,18-/m0/s1
InChIKeyDFHQULLQMGVPFE-QGTPRVQTSA-N
MW457.04 g/mol
LogP2.65
Rot. Bonds5

About N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide

N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide (PubChem CID 124815024) has the molecular formula C21H33ClN4O3S and a molecular weight of 457.04 g/mol. Its IUPAC name is N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide
PubChem CID124815024
Molecular FormulaC21H33ClN4O3S
Molecular Weight457.04 g/mol
Exact Mass456.20
IUPAC NameN-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide
SMILESCN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C21H33ClN4O3S/c1-24(2)19-13-16(22)20(30(28,29)25(3)4)12-15(19)21(27)23-17-10-11-26(5)18-9-7-6-8-14(17)18/h12-14,17-18H,6-11H2,1-5H3,(H,23,27)/t14-,17+,18-/m0/s1
InChIKeyDFHQULLQMGVPFE-QGTPRVQTSA-N
XLogP2.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide (CID 124815024) is N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide is CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide?
The InChIKey is DFHQULLQMGVPFE-QGTPRVQTSA-N. The full InChI is InChI=1S/C21H33ClN4O3S/c1-24(2)19-13-16(22)20(30(28,29)25(3)4)12-15(19)21(27)23-17-10-11-26(5)18-9-7-6-8-14(17)18/h12-14,17-18H,6-11H2,1-5H3,(H,23,27)/t14-,17+,18-/m0/s1.
What are the key properties of N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide?
N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide has a molecular weight of 457.04 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-4-chloro-2-(dimethylamino)-5-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 124815024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).