N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide

C16H18N2O4S — CID 796582

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-3-12(2)13-4-6-14(7-5-13)17-23(21,22)16-10-8-15(9-11-16)18(19)20/h4-12,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyULBRAZCKMZFVEN-GFCCVEGCSA-N
MW334.40 g/mol
LogP3.91
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide

N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 796582) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID796582
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-3-12(2)13-4-6-14(7-5-13)17-23(21,22)16-10-8-15(9-11-16)18(19)20/h4-12,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyULBRAZCKMZFVEN-GFCCVEGCSA-N
XLogP3.91
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.91
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

4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
CID 166423466
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049
N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide (CID 796582) is N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide is CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is ULBRAZCKMZFVEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-12(2)13-4-6-14(7-5-13)17-23(21,22)16-10-8-15(9-11-16)18(19)20/h4-12,17H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 796582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).