N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide

C19H24N2O5S — CID 92683906

IUPACN-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H24N2O5S/c1-13(2)11-18(15-6-9-17(26-4)10-7-15)20-27(24,25)19-12-16(21(22)23)8-5-14(19)3/h5-10,12-13,18,20H,11H2,1-4H3/t18-/m1/s1
InChIKeyUOEYNKAXIZGFGB-GOSISDBHSA-N
MW392.48 g/mol
LogP3.98
Rot. Bonds8

About N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 92683906) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID92683906
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H24N2O5S/c1-13(2)11-18(15-6-9-17(26-4)10-7-15)20-27(24,25)19-12-16(21(22)23)8-5-14(19)3/h5-10,12-13,18,20H,11H2,1-4H3/t18-/m1/s1
InChIKeyUOEYNKAXIZGFGB-GOSISDBHSA-N
XLogP3.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.98
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-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
4-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 46764694
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
3-iodo-4-methoxy-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 28575587
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42929072

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide (CID 92683906) is N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UOEYNKAXIZGFGB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-13(2)11-18(15-6-9-17(26-4)10-7-15)20-27(24,25)19-12-16(21(22)23)8-5-14(19)3/h5-10,12-13,18,20H,11H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 92683906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).