(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C20H26N3O3S+ — CID 9248382

IUPAC(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O3S/c1-15(23-13-11-17-4-2-3-5-18(17)14-23)20(24)22-12-10-16-6-8-19(9-7-16)27(21,25)26/h2-9,15H,10-14H2,1H3,(H,22,24)(H2,21,25,26)/p+1/t15-/m0/s1
InChIKeySJPASPGWZCQAFQ-HNNXBMFYSA-O
MW388.51 g/mol
LogP0.02
Rot. Bonds6

About (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 9248382) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID9248382
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O3S/c1-15(23-13-11-17-4-2-3-5-18(17)14-23)20(24)22-12-10-16-6-8-19(9-7-16)27(21,25)26/h2-9,15H,10-14H2,1H3,(H,22,24)(H2,21,25,26)/p+1/t15-/m0/s1
InChIKeySJPASPGWZCQAFQ-HNNXBMFYSA-O
XLogP0.02
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
(2R)-2-(4-phenylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 40715955
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
1-(3-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51131161
N-[(2R)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]furan-2-carboxamide
CID 2468415
N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089481
1-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954374
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155899837
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 9248382) is (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is SJPASPGWZCQAFQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-15(23-13-11-17-4-2-3-5-18(17)14-23)20(24)22-12-10-16-6-8-19(9-7-16)27(21,25)26/h2-9,15H,10-14H2,1H3,(H,22,24)(H2,21,25,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 388.51 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 9248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).