N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide

C20H28N2O4S — CID 22201429

IUPACN-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4S/c1-2-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-27(25,26)18-6-4-17(5-7-18)22(23)24/h4-7,14-16,19,21H,2-3,8-13H2,1H3
InChIKeyMLEPSWOEMLKFGZ-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.26
Rot. Bonds7

About N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide

N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide (PubChem CID 22201429) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
PubChem CID22201429
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4S/c1-2-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-27(25,26)18-6-4-17(5-7-18)22(23)24/h4-7,14-16,19,21H,2-3,8-13H2,1H3
InChIKeyMLEPSWOEMLKFGZ-UHFFFAOYSA-N
XLogP4.26
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.26
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-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
CID 22201482
N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22201483
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
CID 7970952
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-(2-amino-1-cyclopentylethyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86820092

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide (CID 22201429) is N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide is CCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide?
The InChIKey is MLEPSWOEMLKFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-27(25,26)18-6-4-17(5-7-18)22(23)24/h4-7,14-16,19,21H,2-3,8-13H2,1H3.
What are the key properties of N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide?
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22201429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).