N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide

C16H18N2O5S — CID 28635365

IUPACN-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-14(12-8-10-13(23-2)11-9-12)17-24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11,14,17H,3H2,1-2H3/t14-/m1/s1
InChIKeyXRZVOLBQFWVOAT-CQSZACIVSA-N
MW350.40 g/mol
LogP3.03
Rot. Bonds7

About N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide

N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide (PubChem CID 28635365) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
PubChem CID28635365
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O5S/c1-3-14(12-8-10-13(23-2)11-9-12)17-24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11,14,17H,3H2,1-2H3/t14-/m1/s1
InChIKeyXRZVOLBQFWVOAT-CQSZACIVSA-N
XLogP3.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.03
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-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzenesulfonamide
CID 40753625
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
CID 9340142
4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
CID 167874755
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-[1-(4-butan-2-ylphenyl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22201208

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide (CID 28635365) is N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide is CC[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide?
The InChIKey is XRZVOLBQFWVOAT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-14(12-8-10-13(23-2)11-9-12)17-24(21,22)16-7-5-4-6-15(16)18(19)20/h4-11,14,17H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide?
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 3.03, 7 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)propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 28635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).