4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide

C12H17N3O5S — CID 165494024

IUPAC4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2CNCCCO2)cc1
InChIInChI=1S/C12H17N3O5S/c16-15(17)10-2-4-12(5-3-10)21(18,19)14-9-11-8-13-6-1-7-20-11/h2-5,11,13-14H,1,6-9H2
InChIKeyVABOCWATDBNSFF-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.25
Rot. Bonds5

About 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide

4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide (PubChem CID 165494024) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide
PubChem CID165494024
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2CNCCCO2)cc1
InChIInChI=1S/C12H17N3O5S/c16-15(17)10-2-4-12(5-3-10)21(18,19)14-9-11-8-13-6-1-7-20-11/h2-5,11,13-14H,1,6-9H2
InChIKeyVABOCWATDBNSFF-UHFFFAOYSA-N
XLogP0.25
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(morpholin-2-ylmethyl)-4-propan-2-ylbenzenesulfonamide
CID 115323924
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099
1-methyl-N-(morpholin-2-ylmethyl)pyrrole-3-sulfonamide
CID 115324014
4-methoxy-2-methyl-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide
CID 154741903
4-(oxolan-2-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 119450353
3-[(4-nitrophenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119425175
5-chloro-N-(morpholin-2-ylmethyl)-4-nitrothiophene-2-sulfonamide
CID 115323938
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
3-bromo-4-methoxy-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 115323988
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide (CID 165494024) is 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CNCCCO2)cc1.
What is the InChIKey of 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide?
The InChIKey is VABOCWATDBNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c16-15(17)10-2-4-12(5-3-10)21(18,19)14-9-11-8-13-6-1-7-20-11/h2-5,11,13-14H,1,6-9H2.
What are the key properties of 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide?
4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1,4-oxazepan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 165494024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).