N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide

C17H20N2O5S — CID 8822435

IUPACN-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20N2O5S/c1-17(2,3)12-5-7-13(8-6-12)18-25(22,23)16-11-14(19(20)21)9-10-15(16)24-4/h5-11,18H,1-4H3
InChIKeyKYDYDJRHNVSKAZ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.70
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 8822435) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID8822435
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20N2O5S/c1-17(2,3)12-5-7-13(8-6-12)18-25(22,23)16-11-14(19(20)21)9-10-15(16)24-4/h5-11,18H,1-4H3
InChIKeyKYDYDJRHNVSKAZ-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-methoxy-5-nitro-N-[6-(trifluoromethyl)-3-pyridinyl]benzenesulfonamide
CID 166747844
N-(4-cyclopentyloxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35548357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-methoxy-5-nitro-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 55985401
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 8822435) is N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is KYDYDJRHNVSKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-17(2,3)12-5-7-13(8-6-12)18-25(22,23)16-11-14(19(20)21)9-10-15(16)24-4/h5-11,18H,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8822435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).