N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride

C18H28ClN3O3S — CID 119987279

IUPACN-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
SMILESCl.O=C1NCCc2ccc(S(=O)(=O)NCCNC3CCCCCC3)cc21
InChIInChI=1S/C18H27N3O3S.ClH/c22-18-17-13-16(8-7-14(17)9-10-20-18)25(23,24)21-12-11-19-15-5-3-1-2-4-6-15;/h7-8,13,15,19,21H,1-6,9-12H2,(H,20,22);1H
InChIKeyFGSLUCPZAUZRMI-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride (PubChem CID 119987279) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
PubChem CID119987279
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
SMILESCl.O=C1NCCc2ccc(S(=O)(=O)NCCNC3CCCCCC3)cc21
InChIInChI=1S/C18H27N3O3S.ClH/c22-18-17-13-16(8-7-14(17)9-10-20-18)25(23,24)21-12-11-19-15-5-3-1-2-4-6-15;/h7-8,13,15,19,21H,1-6,9-12H2,(H,20,22);1H
InChIKeyFGSLUCPZAUZRMI-UHFFFAOYSA-N
XLogP1.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-oxo-N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119979597
N-[2-(cycloheptylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119987288
N-(2-amino-2-ethylbutyl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119990045
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 126783536
1-acetyl-N-[2-(cycloheptylamino)ethyl]-3,4-dihydro-2H-quinoline-7-sulfonamide;hydrochloride
CID 119987148
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-[4-[2-(cycloheptylamino)ethylsulfamoyl]phenyl]acetamide;hydrochloride
CID 119987153
N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 119987331
N-[1-(aminomethyl)cyclopentyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 119980954
N-(4-methylpiperidin-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 120722518
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride (CID 119987279) is N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride is Cl.O=C1NCCc2ccc(S(=O)(=O)NCCNC3CCCCCC3)cc21.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride?
The InChIKey is FGSLUCPZAUZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c22-18-17-13-16(8-7-14(17)9-10-20-18)25(23,24)21-12-11-19-15-5-3-1-2-4-6-15;/h7-8,13,15,19,21H,1-6,9-12H2,(H,20,22);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119987279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).