2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C18H22N4O3S — CID 70779006

IUPAC2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC[C@H](N)C(=O)N1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2C1
InChIInChI=1S/C18H22N4O3S/c1-2-17(19)18(23)22-9-7-13-10-16(6-5-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,17,21H,2,7,9,12,19H2,1H3/t17-/m0/s1
InChIKeySGSVZBNTOGCLMZ-KRWDZBQOSA-N
MW374.47 g/mol
LogP1.50
Rot. Bonds5

About 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70779006) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70779006
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC[C@H](N)C(=O)N1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2C1
InChIInChI=1S/C18H22N4O3S/c1-2-17(19)18(23)22-9-7-13-10-16(6-5-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,17,21H,2,7,9,12,19H2,1H3/t17-/m0/s1
InChIKeySGSVZBNTOGCLMZ-KRWDZBQOSA-N
XLogP1.50
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70786751
2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70745751
2-(2,2-dimethylpropanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70761395
2-(5-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70746508
2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110616042
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70706891
N-pyridin-3-yl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055344
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70779006) is 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC[C@H](N)C(=O)N1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2C1.
What is the InChIKey of 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is SGSVZBNTOGCLMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-17(19)18(23)22-9-7-13-10-16(6-5-14(13)12-22)26(24,25)21-15-4-3-8-20-11-15/h3-6,8,10-11,17,21H,2,7,9,12,19H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 374.47 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70779006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).