N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H28ClN3O3S — CID 119276884

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-21(2)25(23,24)17-10-6-4-8-14(17)12-19-18(22)16-11-13-7-3-5-9-15(13)20-16;/h4,6,8,10,13,15-16,20H,3,5,7,9,11-12H2,1-2H3,(H,19,22);1H
InChIKeyYYJZLFIXJDFZHZ-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.90
Rot. Bonds5

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119276884) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119276884
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-21(2)25(23,24)17-10-6-4-8-14(17)12-19-18(22)16-11-13-7-3-5-9-15(13)20-16;/h4,6,8,10,13,15-16,20H,3,5,7,9,11-12H2,1-2H3,(H,19,22);1H
InChIKeyYYJZLFIXJDFZHZ-UHFFFAOYSA-N
XLogP1.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119845603
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295965
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612
N-[[2-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119276890
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603
N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[[2-(propoxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119295267
cis-(1S,2R)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 26247678
(1R,2S,4R)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98341757
(1S,2S,4S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98681836
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119276884) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CN(C)S(=O)(=O)c1ccccc1CNC(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is YYJZLFIXJDFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-21(2)25(23,24)17-10-6-4-8-14(17)12-19-18(22)16-11-13-7-3-5-9-15(13)20-16;/h4,6,8,10,13,15-16,20H,3,5,7,9,11-12H2,1-2H3,(H,19,22);1H.
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119276884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).