N-(3-methyl-4-nitrophenyl)ethanesulfonamide

C9H12N2O4S — CID 64584965

IUPACN-(3-methyl-4-nitrophenyl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12N2O4S/c1-3-16(14,15)10-8-4-5-9(11(12)13)7(2)6-8/h4-6,10H,3H2,1-2H3
InChIKeyJWZROXXXBLCLOB-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.66
Rot. Bonds4

About N-(3-methyl-4-nitrophenyl)ethanesulfonamide

N-(3-methyl-4-nitrophenyl)ethanesulfonamide (PubChem CID 64584965) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(3-methyl-4-nitrophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-4-nitrophenyl)ethanesulfonamide
PubChem CID64584965
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(3-methyl-4-nitrophenyl)ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H12N2O4S/c1-3-16(14,15)10-8-4-5-9(11(12)13)7(2)6-8/h4-6,10H,3H2,1-2H3
InChIKeyJWZROXXXBLCLOB-UHFFFAOYSA-N
XLogP1.66
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.66
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

N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
CID 55828216
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-nitrophenyl)ethanesulfonamide?
The IUPAC name of N-(3-methyl-4-nitrophenyl)ethanesulfonamide (CID 64584965) is N-(3-methyl-4-nitrophenyl)ethanesulfonamide.
What is the SMILES notation for N-(3-methyl-4-nitrophenyl)ethanesulfonamide?
The canonical SMILES for N-(3-methyl-4-nitrophenyl)ethanesulfonamide is CCS(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(3-methyl-4-nitrophenyl)ethanesulfonamide?
The InChIKey is JWZROXXXBLCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-3-16(14,15)10-8-4-5-9(11(12)13)7(2)6-8/h4-6,10H,3H2,1-2H3.
What are the key properties of N-(3-methyl-4-nitrophenyl)ethanesulfonamide?
N-(3-methyl-4-nitrophenyl)ethanesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-nitrophenyl)ethanesulfonamide is sourced from PubChem (CID 64584965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).