2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide

C18H22N2O5S — CID 55434492

IUPAC2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N2O5S/c1-12(2)14-5-7-15(8-6-14)13(3)19-26(23,24)18-11-16(20(21)22)9-10-17(18)25-4/h5-13,19H,1-4H3
InChIKeyHKXKYNXHUCGHQG-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.77
Rot. Bonds7

About 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide

2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide (PubChem CID 55434492) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
PubChem CID55434492
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H22N2O5S/c1-12(2)14-5-7-15(8-6-14)13(3)19-26(23,24)18-11-16(20(21)22)9-10-17(18)25-4/h5-13,19H,1-4H3
InChIKeyHKXKYNXHUCGHQG-UHFFFAOYSA-N
XLogP3.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.77
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-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
CID 114419146
2,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201159
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 28560607
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
2,5-dimethoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 3852201
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide (CID 55434492) is 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The InChIKey is HKXKYNXHUCGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12(2)14-5-7-15(8-6-14)13(3)19-26(23,24)18-11-16(20(21)22)9-10-17(18)25-4/h5-13,19H,1-4H3.
What are the key properties of 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide?
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55434492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).