N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide

C9H11IN2O4S — CID 106442109

IUPACN-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCI
InChIInChI=1S/C9H11IN2O4S/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10/h2-4,11H,5-6H2,1H3
InChIKeyRSVBDZJDPKLRPH-UHFFFAOYSA-N
MW370.17 g/mol
LogP1.62
Rot. Bonds5

About N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide

N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 106442109) has the molecular formula C9H11IN2O4S and a molecular weight of 370.17 g/mol. Its IUPAC name is N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID106442109
Molecular FormulaC9H11IN2O4S
Molecular Weight370.17 g/mol
Exact Mass369.95
IUPAC NameN-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCI
InChIInChI=1S/C9H11IN2O4S/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10/h2-4,11H,5-6H2,1H3
InChIKeyRSVBDZJDPKLRPH-UHFFFAOYSA-N
XLogP1.62
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006

Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide (CID 106442109) is N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCI.
What is the InChIKey of N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RSVBDZJDPKLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4S/c1-7-8(12(13)14)3-2-4-9(7)17(15,16)11-6-5-10/h2-4,11H,5-6H2,1H3.
What are the key properties of N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide?
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 370.17 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106442109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).