5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

C20H24BrN3O5S — CID 21092197

IUPAC5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H24BrN3O5S/c1-29-19-7-5-17(21)13-20(19)30(27,28)22-9-2-3-10-23-11-8-15-4-6-18(24(25)26)12-16(15)14-23/h4-7,12-13,22H,2-3,8-11,14H2,1H3
InChIKeyWREFRKHCCXHSIW-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.48
Rot. Bonds9

About 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide

5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (PubChem CID 21092197) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
PubChem CID21092197
Molecular FormulaC20H24BrN3O5S
Molecular Weight498.40 g/mol
Exact Mass497.06
IUPAC Name5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCCN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H24BrN3O5S/c1-29-19-7-5-17(21)13-20(19)30(27,28)22-9-2-3-10-23-11-8-15-4-6-18(24(25)26)12-16(15)14-23/h4-7,12-13,22H,2-3,8-11,14H2,1H3
InChIKeyWREFRKHCCXHSIW-UHFFFAOYSA-N
XLogP3.48
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 21091996
4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
CID 58859279
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide (CID 21092197) is 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCCCCN1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
The InChIKey is WREFRKHCCXHSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-29-19-7-5-17(21)13-20(19)30(27,28)22-9-2-3-10-23-11-8-15-4-6-18(24(25)26)12-16(15)14-23/h4-7,12-13,22H,2-3,8-11,14H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide has a molecular weight of 498.40 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 21092197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).