N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C17H32ClN3O4S — CID 119323925

IUPACN-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCS(=O)(=O)NCC1CCCCO1)C1CC2CCCCC2N1
InChIInChI=1S/C17H31N3O4S.ClH/c21-17(16-11-13-5-1-2-7-15(13)20-16)18-8-10-25(22,23)19-12-14-6-3-4-9-24-14;/h13-16,19-20H,1-12H2,(H,18,21);1H
InChIKeyLBNXQNINNKKAME-UHFFFAOYSA-N
MW409.98 g/mol
LogP0.93
Rot. Bonds7

About N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119323925) has the molecular formula C17H32ClN3O4S and a molecular weight of 409.98 g/mol. Its IUPAC name is N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119323925
Molecular FormulaC17H32ClN3O4S
Molecular Weight409.98 g/mol
Exact Mass409.18
IUPAC NameN-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCS(=O)(=O)NCC1CCCCO1)C1CC2CCCCC2N1
InChIInChI=1S/C17H31N3O4S.ClH/c21-17(16-11-13-5-1-2-7-15(13)20-16)18-8-10-25(22,23)19-12-14-6-3-4-9-24-14;/h13-16,19-20H,1-12H2,(H,18,21);1H
InChIKeyLBNXQNINNKKAME-UHFFFAOYSA-N
XLogP0.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119323923
9-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989604
2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111811166
2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111811193
N-[2-(oxolan-2-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469180
2-amino-2-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pentanamide
CID 119784170
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-(3,3,3-trifluoropropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63227285
N-[(4-hydroxycyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106135587

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119323925) is N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCCS(=O)(=O)NCC1CCCCO1)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is LBNXQNINNKKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4S.ClH/c21-17(16-11-13-5-1-2-7-15(13)20-16)18-8-10-25(22,23)19-12-14-6-3-4-9-24-14;/h13-16,19-20H,1-12H2,(H,18,21);1H.
What are the key properties of N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 409.98 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119323925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).