N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride

C16H27Cl2N3O2S — CID 56649780

IUPACN-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
SMILESCN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)CNCC2.Cl.Cl
InChIInChI=1S/C16H25N3O2S.2ClH/c1-19-10-2-3-15(19)7-9-18-22(20,21)16-5-4-13-6-8-17-12-14(13)11-16;;/h4-5,11,15,17-18H,2-3,6-10,12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyADJIKPKIWCCXOT-CKUXDGONSA-N
MW396.38 g/mol
LogP1.94
Rot. Bonds5

About N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride

N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride (PubChem CID 56649780) has the molecular formula C16H27Cl2N3O2S and a molecular weight of 396.38 g/mol. Its IUPAC name is N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
PubChem CID56649780
Molecular FormulaC16H27Cl2N3O2S
Molecular Weight396.38 g/mol
Exact Mass395.12
IUPAC NameN-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
SMILESCN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)CNCC2.Cl.Cl
InChIInChI=1S/C16H25N3O2S.2ClH/c1-19-10-2-3-15(19)7-9-18-22(20,21)16-5-4-13-6-8-17-12-14(13)11-16;;/h4-5,11,15,17-18H,2-3,6-10,12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyADJIKPKIWCCXOT-CKUXDGONSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride with MolForge

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Related Compounds

4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 59344869
N-[2-(1-methylpiperidin-2-yl)ethyl]naphthalene-2-sulfonamide
CID 22500529
bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 162308727
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 119979394
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834
N-[(4-methyl-1,4-diazaspiro[2.4]hept-1-en-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123797164
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606933
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
6-[(1-methylpyrrolidin-2-yl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 115076339

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride?
The IUPAC name of N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride (CID 56649780) is N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride?
The canonical SMILES for N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride is CN1CCC[C@H]1CCNS(=O)(=O)c1ccc2c(c1)CNCC2.Cl.Cl.
What is the InChIKey of N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride?
The InChIKey is ADJIKPKIWCCXOT-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25N3O2S.2ClH/c1-19-10-2-3-15(19)7-9-18-22(20,21)16-5-4-13-6-8-17-12-14(13)11-16;;/h4-5,11,15,17-18H,2-3,6-10,12H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride?
N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride has a molecular weight of 396.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride is sourced from PubChem (CID 56649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).