4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide

C25H29N3O4S — CID 58859279

IUPAC4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c2ccccc12
InChIInChI=1S/C25H29N3O4S/c1-19-9-12-25(24-8-4-3-7-23(19)24)33(31,32)26-14-5-2-6-15-27-16-13-20-10-11-22(28(29)30)17-21(20)18-27/h3-4,7-12,17,26H,2,5-6,13-16,18H2,1H3
InChIKeyYOFCGHQNONWCKB-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.56
Rot. Bonds9

About 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide

4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide (PubChem CID 58859279) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
PubChem CID58859279
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c2ccccc12
InChIInChI=1S/C25H29N3O4S/c1-19-9-12-25(24-8-4-3-7-23(19)24)33(31,32)26-14-5-2-6-15-27-16-13-20-10-11-22(28(29)30)17-21(20)18-27/h3-4,7-12,17,26H,2,5-6,13-16,18H2,1H3
InChIKeyYOFCGHQNONWCKB-UHFFFAOYSA-N
XLogP4.56
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 21091996
5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092197
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 21092252
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 21092251
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide?
The IUPAC name of 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide (CID 58859279) is 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)NCCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c2ccccc12.
What is the InChIKey of 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide?
The InChIKey is YOFCGHQNONWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-19-9-12-25(24-8-4-3-7-23(19)24)33(31,32)26-14-5-2-6-15-27-16-13-20-10-11-22(28(29)30)17-21(20)18-27/h3-4,7-12,17,26H,2,5-6,13-16,18H2,1H3.
What are the key properties of 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide?
4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 58859279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).