2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide

C25H35N3O4S — CID 59036012

IUPAC2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCCCNCC1CCc2ccccc2C1
InChIInChI=1S/C25H35N3O4S/c29-28(30)24-13-7-8-14-25(24)33(31,32)27-18-10-4-2-1-3-9-17-26-20-21-15-16-22-11-5-6-12-23(22)19-21/h5-8,11-14,21,26-27H,1-4,9-10,15-20H2
InChIKeyBOGROBLIEFUPST-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.61
Rot. Bonds14

About 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide

2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide (PubChem CID 59036012) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide
PubChem CID59036012
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCCCNCC1CCc2ccccc2C1
InChIInChI=1S/C25H35N3O4S/c29-28(30)24-13-7-8-14-25(24)33(31,32)27-18-10-4-2-1-3-9-17-26-20-21-15-16-22-11-5-6-12-23(22)19-21/h5-8,11-14,21,26-27H,1-4,9-10,15-20H2
InChIKeyBOGROBLIEFUPST-UHFFFAOYSA-N
XLogP4.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
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-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide
CID 101056106
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide (CID 59036012) is 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCCCNCC1CCc2ccccc2C1.
What is the InChIKey of 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide?
The InChIKey is BOGROBLIEFUPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c29-28(30)24-13-7-8-14-25(24)33(31,32)27-18-10-4-2-1-3-9-17-26-20-21-15-16-22-11-5-6-12-23(22)19-21/h5-8,11-14,21,26-27H,1-4,9-10,15-20H2.
What are the key properties of 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide?
2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide is sourced from PubChem (CID 59036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).