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

C18H28ClN3O3S — CID 119316345

IUPACN-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCNS(=O)(=O)c1cccc(C(C)NC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-12(13-7-5-8-15(10-13)25(23,24)19-2)20-18(22)17-11-14-6-3-4-9-16(14)21-17;/h5,7-8,10,12,14,16-17,19,21H,3-4,6,9,11H2,1-2H3,(H,20,22);1H
InChIKeySMOJNUGRLOCWCE-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.11
Rot. Bonds5

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

N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119316345) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119316345
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCNS(=O)(=O)c1cccc(C(C)NC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-12(13-7-5-8-15(10-13)25(23,24)19-2)20-18(22)17-11-14-6-3-4-9-16(14)21-17;/h5,7-8,10,12,14,16-17,19,21H,3-4,6,9,11H2,1-2H3,(H,20,22);1H
InChIKeySMOJNUGRLOCWCE-UHFFFAOYSA-N
XLogP2.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81370211
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CID 119326566
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511
N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307536
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119771212
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185
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CID 119270871
N-[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]azetidine-1-carboxamide
CID 95189601
2-amino-2-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119316349
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119335121
N-[1-(5-methylfuran-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43703395
N-(4-hydroxy-4-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119316345) is N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CNS(=O)(=O)c1cccc(C(C)NC(=O)C2CC3CCCCC3N2)c1.Cl.
What is the InChIKey of N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is SMOJNUGRLOCWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-12(13-7-5-8-15(10-13)25(23,24)19-2)20-18(22)17-11-14-6-3-4-9-16(14)21-17;/h5,7-8,10,12,14,16-17,19,21H,3-4,6,9,11H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-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 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119316345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).