4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide

C16H17N5O4S — CID 9212263

IUPAC4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O4S/c1-16(2,3)18-26(24,25)11-8-9-14(15(10-11)21(22)23)20-13-7-5-4-6-12(13)17-19-20/h4-10,18H,1-3H3
InChIKeyDVIGTSZJCNOGGV-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.41
Rot. Bonds4

About 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide

4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide (PubChem CID 9212263) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
PubChem CID9212263
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O4S/c1-16(2,3)18-26(24,25)11-8-9-14(15(10-11)21(22)23)20-13-7-5-4-6-12(13)17-19-20/h4-10,18H,1-3H3
InChIKeyDVIGTSZJCNOGGV-UHFFFAOYSA-N
XLogP2.41
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
1-(2-chloro-4-nitrophenyl)benzotriazole
CID 9212209
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide (CID 9212263) is 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The InChIKey is DVIGTSZJCNOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-16(2,3)18-26(24,25)11-8-9-14(15(10-11)21(22)23)20-13-7-5-4-6-12(13)17-19-20/h4-10,18H,1-3H3.
What are the key properties of 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9212263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).