N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H17N3O4S — CID 71889803

IUPACN-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(CNS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)16-7-5-13(6-8-16)11-17-24(22,23)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,17H,9-12H2
InChIKeyGQXPDECXNGZHDJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.99
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71889803) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71889803
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=[N+]([O-])c1ccc(CNS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)16-7-5-13(6-8-16)11-17-24(22,23)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,17H,9-12H2
InChIKeyGQXPDECXNGZHDJ-UHFFFAOYSA-N
XLogP1.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 55542982
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 75462254
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61021543
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 94020781

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71889803) is N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=[N+]([O-])c1ccc(CNS(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is GQXPDECXNGZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-19(21)16-7-5-13(6-8-16)11-17-24(22,23)18-10-9-14-3-1-2-4-15(14)12-18/h1-8,17H,9-12H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71889803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).