N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide

C17H20N2O5S — CID 18092817

IUPACN-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-12(2)13-5-7-14(8-6-13)18-25(22,23)17-11-15(19(20)21)9-10-16(17)24-3/h5-12,18H,4H2,1-3H3
InChIKeyFAGZHBLKVGUDLO-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.92
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 18092817) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID18092817
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-4-12(2)13-5-7-14(8-6-13)18-25(22,23)17-11-15(19(20)21)9-10-16(17)24-3/h5-12,18H,4H2,1-3H3
InChIKeyFAGZHBLKVGUDLO-UHFFFAOYSA-N
XLogP3.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.92
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-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
CID 2697059
N-(4-cyclopentyloxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35548357
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 18092817) is N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide is CCC(C)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is FAGZHBLKVGUDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-12(2)13-5-7-14(8-6-13)18-25(22,23)17-11-15(19(20)21)9-10-16(17)24-3/h5-12,18H,4H2,1-3H3.
What are the key properties of N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18092817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).