N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H21N5O2S — CID 51080465

IUPACN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCCc1nnc2n1CCC2)N1CCc2ccccc2C1
InChIInChI=1S/C16H21N5O2S/c22-24(23,20-11-8-13-4-1-2-5-14(13)12-20)17-9-7-16-19-18-15-6-3-10-21(15)16/h1-2,4-5,17H,3,6-12H2
InChIKeyXDMUGVQQEPXRJR-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.66
Rot. Bonds5

About N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 51080465) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID51080465
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCCc1nnc2n1CCC2)N1CCc2ccccc2C1
InChIInChI=1S/C16H21N5O2S/c22-24(23,20-11-8-13-4-1-2-5-14(13)12-20)17-9-7-16-19-18-15-6-3-10-21(15)16/h1-2,4-5,17H,3,6-12H2
InChIKeyXDMUGVQQEPXRJR-UHFFFAOYSA-N
XLogP0.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104972706
N-[2-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95150814
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 95622875
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
CID 71922272
N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 119979174
4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 51080463
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97048590
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
N-(2-amino-2-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 115301347
N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66169504
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 60600060

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 51080465) is N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCCc1nnc2n1CCC2)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is XDMUGVQQEPXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c22-24(23,20-11-8-13-4-1-2-5-14(13)12-20)17-9-7-16-19-18-15-6-3-10-21(15)16/h1-2,4-5,17H,3,6-12H2.
What are the key properties of N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 51080465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).