N-[(2-nitrophenyl)methyl]ethanesulfonamide

C9H12N2O4S — CID 47372545

IUPACN-[(2-nitrophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4S/c1-2-16(14,15)10-7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,2,7H2,1H3
InChIKeyYQVXPXDAIZNSKJ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.03
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]ethanesulfonamide

N-[(2-nitrophenyl)methyl]ethanesulfonamide (PubChem CID 47372545) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]ethanesulfonamide
PubChem CID47372545
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-[(2-nitrophenyl)methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4S/c1-2-16(14,15)10-7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,2,7H2,1H3
InChIKeyYQVXPXDAIZNSKJ-UHFFFAOYSA-N
XLogP1.03
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.03
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-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 79529527
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
CID 154749719
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62635543
N-[(3,4-dichlorophenyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 25047208
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]ethanesulfonamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]ethanesulfonamide (CID 47372545) is N-[(2-nitrophenyl)methyl]ethanesulfonamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]ethanesulfonamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]ethanesulfonamide is CCS(=O)(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)methyl]ethanesulfonamide?
The InChIKey is YQVXPXDAIZNSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-2-16(14,15)10-7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,2,7H2,1H3.
What are the key properties of N-[(2-nitrophenyl)methyl]ethanesulfonamide?
N-[(2-nitrophenyl)methyl]ethanesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 47372545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).