2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide

C9H12IN3O4S — CID 114175339

IUPAC2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12IN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyWEWAVSTXVGTJCI-UHFFFAOYSA-N
MW385.18 g/mol
LogP1.16
Rot. Bonds6

About 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide

2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide (PubChem CID 114175339) has the molecular formula C9H12IN3O4S and a molecular weight of 385.18 g/mol. Its IUPAC name is 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
PubChem CID114175339
Molecular FormulaC9H12IN3O4S
Molecular Weight385.18 g/mol
Exact Mass384.96
IUPAC Name2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12IN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyWEWAVSTXVGTJCI-UHFFFAOYSA-N
XLogP1.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide (CID 114175339) is 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide?
The InChIKey is WEWAVSTXVGTJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide?
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide has a molecular weight of 385.18 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 114175339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).