N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

C15H15BrN2O4S — CID 2920405

IUPACN-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-10-3-8-14(18(19)20)9-15(10)23(21,22)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3
InChIKeyOBRSFFBHUYUFMH-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.71
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2920405) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2920405
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-10-3-8-14(18(19)20)9-15(10)23(21,22)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3
InChIKeyOBRSFFBHUYUFMH-UHFFFAOYSA-N
XLogP3.71
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzenesulfonamide
CID 107869104
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 7306030
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42929072
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 2920405) is N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OBRSFFBHUYUFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c1-10-3-8-14(18(19)20)9-15(10)23(21,22)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 399.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2920405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).