N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide

C15H15BrN2O4S — CID 39703771

IUPACN-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-15(2,11-3-5-12(16)6-4-11)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h3-10,17H,1-2H3
InChIKeySPZZRKZIUMOZRQ-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.57
Rot. Bonds5

About N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide

N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 39703771) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID39703771
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4S/c1-15(2,11-3-5-12(16)6-4-11)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h3-10,17H,1-2H3
InChIKeySPZZRKZIUMOZRQ-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43740669
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
1-bromo-4-nitrobenzene;ethane
CID 91498714
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide
CID 39703790
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972
N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
CID 19684129
(E)-N-(4-bromophenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enamide
CID 56668371

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide (CID 39703771) is N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is SPZZRKZIUMOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c1-15(2,11-3-5-12(16)6-4-11)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide?
N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 399.27 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 39703771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).