N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

C15H16N2O4S — CID 42999446

IUPACN-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1ccccc1C(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-7-3-4-8-13(11)12(2)16-22(20,21)15-10-6-5-9-14(15)17(18)19/h3-10,12,16H,1-2H3
InChIKeyWAPBGGNFUJGESD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.94
Rot. Bonds5

About N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 42999446) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID42999446
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCc1ccccc1C(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-7-3-4-8-13(11)12(2)16-22(20,21)15-10-6-5-9-14(15)17(18)19/h3-10,12,16H,1-2H3
InChIKeyWAPBGGNFUJGESD-UHFFFAOYSA-N
XLogP2.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.94
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-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 177410068
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 42999446) is N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is Cc1ccccc1C(C)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is WAPBGGNFUJGESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-7-3-4-8-13(11)12(2)16-22(20,21)15-10-6-5-9-14(15)17(18)19/h3-10,12,16H,1-2H3.
What are the key properties of N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 42999446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).