N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O4S — CID 22200976

IUPACN-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-3-13-8-10-14(11-9-13)12(2)17-23(21,22)16-7-5-4-6-15(16)18(19)20/h4-12,17H,3H2,1-2H3
InChIKeyRXCCABJMKLSWGW-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.20
Rot. Bonds6

About N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 22200976) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID22200976
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-3-13-8-10-14(11-9-13)12(2)17-23(21,22)16-7-5-4-6-15(16)18(19)20/h4-12,17H,3H2,1-2H3
InChIKeyRXCCABJMKLSWGW-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzenesulfonamide
CID 28533880
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921
4-chloro-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 22200952
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-[1-(4-tert-butylphenyl)ethyl]-4-ethylbenzenesulfonamide
CID 22772310

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 22200976) is N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide is CCc1ccc(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RXCCABJMKLSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-13-8-10-14(11-9-13)12(2)17-23(21,22)16-7-5-4-6-15(16)18(19)20/h4-12,17H,3H2,1-2H3.
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22200976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).