N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide

C16H24N2O6S — CID 75376352

IUPACN-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide
SMILESCCC(C)(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1OCCO1
InChIInChI=1S/C16H24N2O6S/c1-3-16(2,15-23-11-12-24-15)9-4-10-17-25(21,22)14-7-5-13(6-8-14)18(19)20/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyUGGMCTUATHIXOS-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.44
Rot. Bonds9

About N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide

N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide (PubChem CID 75376352) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide
PubChem CID75376352
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC NameN-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide
SMILESCCC(C)(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1OCCO1
InChIInChI=1S/C16H24N2O6S/c1-3-16(2,15-23-11-12-24-15)9-4-10-17-25(21,22)14-7-5-13(6-8-14)18(19)20/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyUGGMCTUATHIXOS-UHFFFAOYSA-N
XLogP2.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.44
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

4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide (CID 75376352) is N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide is CCC(C)(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1OCCO1.
What is the InChIKey of N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide?
The InChIKey is UGGMCTUATHIXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-3-16(2,15-23-11-12-24-15)9-4-10-17-25(21,22)14-7-5-13(6-8-14)18(19)20/h5-8,15,17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide?
N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide has a molecular weight of 372.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 75376352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).