2-ethyl-N-methyl-4-nitrobenzenesulfonamide

C9H12N2O4S — CID 158476793

IUPAC2-ethyl-N-methyl-4-nitrobenzenesulfonamide
SMILESCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC
InChIInChI=1S/C9H12N2O4S/c1-3-7-6-8(11(12)13)4-5-9(7)16(14,15)10-2/h4-6,10H,3H2,1-2H3
InChIKeyHHAQUIBNMFHORL-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.07
Rot. Bonds4

About 2-ethyl-N-methyl-4-nitrobenzenesulfonamide

2-ethyl-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 158476793) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-ethyl-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-methyl-4-nitrobenzenesulfonamide
PubChem CID158476793
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-ethyl-N-methyl-4-nitrobenzenesulfonamide
SMILESCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC
InChIInChI=1S/C9H12N2O4S/c1-3-7-6-8(11(12)13)4-5-9(7)16(14,15)10-2/h4-6,10H,3H2,1-2H3
InChIKeyHHAQUIBNMFHORL-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
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,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43142196
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687976
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687947
2-ethyl-N-[2-(methylamino)propyl]-5-nitrobenzenesulfonamide
CID 120825235
2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 70466543
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
2-ethyl-4-nitrobenzonitrile
CID 67236310

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of 2-ethyl-N-methyl-4-nitrobenzenesulfonamide (CID 158476793) is 2-ethyl-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-ethyl-N-methyl-4-nitrobenzenesulfonamide is CCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC.
What is the InChIKey of 2-ethyl-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is HHAQUIBNMFHORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-3-7-6-8(11(12)13)4-5-9(7)16(14,15)10-2/h4-6,10H,3H2,1-2H3.
What are the key properties of 2-ethyl-N-methyl-4-nitrobenzenesulfonamide?
2-ethyl-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 158476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).