N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

C15H16N2O5S — CID 2886234

IUPACN-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-14-7-5-12(6-8-14)9-10-16-23(20,21)15-4-2-3-13(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyLUGUOBWCESADKK-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 2886234) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID2886234
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O5S/c1-22-14-7-5-12(6-8-14)9-10-16-23(20,21)15-4-2-3-13(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3
InChIKeyLUGUOBWCESADKK-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.12
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-n-pentyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11502680
N-n-butyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11531590
N-n-hexyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11704760
4-methoxy-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2945716
N-tert-butyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]urea
CID 11567679
N-(3-(2-aminoethyl)-4-methoxyphenyl)benzenesulfonamide
CID 11849204
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 16277962
N-isopropyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16756979
N-n-propyl-N''-[2-(4-methylphenoxy)-5-nitrobenzenesulfonyl]-urea
CID 16757378
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 1129586
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 1129577

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (CID 2886234) is N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is LUGUOBWCESADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-14-7-5-12(6-8-14)9-10-16-23(20,21)15-4-2-3-13(11-15)17(18)19/h2-8,11,16H,9-10H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2886234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).