N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide

C17H21N3O5S — CID 9108987

IUPACN-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)19-26(23,24)14-9-10-15(16(11-14)20(21)22)18-25-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3
InChIKeyVWCBSJHYSAUTTG-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.22
Rot. Bonds7

About N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide

N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide (PubChem CID 9108987) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
PubChem CID9108987
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)19-26(23,24)14-9-10-15(16(11-14)20(21)22)18-25-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3
InChIKeyVWCBSJHYSAUTTG-UHFFFAOYSA-N
XLogP3.22
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.22
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

4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
CID 9108911
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
CID 9113172
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
CID 9283404
4-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106330104
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9113582
5-chloro-4-nitro-N-phenylmethoxythiophene-2-sulfonamide
CID 80735923
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide (CID 9108987) is N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NOCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide?
The InChIKey is VWCBSJHYSAUTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2,3)19-26(23,24)14-9-10-15(16(11-14)20(21)22)18-25-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3.
What are the key properties of N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide?
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide is sourced from PubChem (CID 9108987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).