N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride

C17H20ClN3O5S — CID 120722399

IUPACN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCc2cc(N)ccc21.Cl
InChIInChI=1S/C17H19N3O5S.ClH/c1-25-16-8-6-13(20(21)22)10-17(16)26(23,24)19-15-4-2-3-11-9-12(18)5-7-14(11)15;/h5-10,15,19H,2-4,18H2,1H3;1H
InChIKeyFLKMEYJJSGQQJS-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.96
Rot. Bonds5

About N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride

N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120722399) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120722399
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC NameN-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCc2cc(N)ccc21.Cl
InChIInChI=1S/C17H19N3O5S.ClH/c1-25-16-8-6-13(20(21)22)10-17(16)26(23,24)19-15-4-2-3-11-9-12(18)5-7-14(11)15;/h5-10,15,19H,2-4,18H2,1H3;1H
InChIKeyFLKMEYJJSGQQJS-UHFFFAOYSA-N
XLogP2.96
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,6-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120722333
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-cyano-2-methoxybenzenesulfonamide;hydrochloride
CID 120876321
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methyl-4-nitrobenzenesulfonamide
CID 120721988
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722353
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 120722173
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dimethylbenzenesulfonamide
CID 120722095
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4,6-trimethylbenzenesulfonamide
CID 120722170
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120722480
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120722427
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dichlorobenzenesulfonamide
CID 120721939
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]thiophene-2-carboxylate
CID 120722107
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4-chloro-2-methylbenzenesulfonamide
CID 120722412

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride (CID 120722399) is N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCc2cc(N)ccc21.Cl.
What is the InChIKey of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is FLKMEYJJSGQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S.ClH/c1-25-16-8-6-13(20(21)22)10-17(16)26(23,24)19-15-4-2-3-11-9-12(18)5-7-14(11)15;/h5-10,15,19H,2-4,18H2,1H3;1H.
What are the key properties of N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 413.88 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120722399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).