2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide

C17H26N2O6S — CID 101056106

IUPAC2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCOC1CCCCO1
InChIInChI=1S/C17H26N2O6S/c20-19(21)15-9-3-4-10-16(15)26(22,23)18-12-6-1-2-7-13-24-17-11-5-8-14-25-17/h3-4,9-10,17-18H,1-2,5-8,11-14H2
InChIKeyKLOWQTPNAQFBMV-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.98
Rot. Bonds11

About 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide

2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide (PubChem CID 101056106) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide
PubChem CID101056106
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCOC1CCCCO1
InChIInChI=1S/C17H26N2O6S/c20-19(21)15-9-3-4-10-16(15)26(22,23)18-12-6-1-2-7-13-24-17-11-5-8-14-25-17/h3-4,9-10,17-18H,1-2,5-8,11-14H2
InChIKeyKLOWQTPNAQFBMV-UHFFFAOYSA-N
XLogP2.98
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.98
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

N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228764
2-nitro-N-[8-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)octyl]benzenesulfonamide
CID 59036012
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
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

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide (CID 101056106) is 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCOC1CCCCO1.
What is the InChIKey of 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide?
The InChIKey is KLOWQTPNAQFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S/c20-19(21)15-9-3-4-10-16(15)26(22,23)18-12-6-1-2-7-13-24-17-11-5-8-14-25-17/h3-4,9-10,17-18H,1-2,5-8,11-14H2.
What are the key properties of 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide?
2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[6-(oxan-2-yloxy)hexyl]benzenesulfonamide is sourced from PubChem (CID 101056106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).