2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide

C17H17IN2O5S — CID 55974409

IUPAC2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H17IN2O5S/c1-11(12-4-7-14(8-5-12)26(3,24)25)19(2)17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,1-3H3
InChIKeySGEPJSNDZUOKLC-UHFFFAOYSA-N
MW488.30 g/mol
LogP3.44
Rot. Bonds5

About 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide

2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide (PubChem CID 55974409) has the molecular formula C17H17IN2O5S and a molecular weight of 488.30 g/mol. Its IUPAC name is 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
PubChem CID55974409
Molecular FormulaC17H17IN2O5S
Molecular Weight488.30 g/mol
Exact Mass487.99
IUPAC Name2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H17IN2O5S/c1-11(12-4-7-14(8-5-12)26(3,24)25)19(2)17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,1-3H3
InChIKeySGEPJSNDZUOKLC-UHFFFAOYSA-N
XLogP3.44
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
2,4-difluoro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870193
N,2-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]furan-3-carboxamide
CID 56684324
N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 39984820
5-bromo-2-hydroxy-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 112813602
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 55551487
N,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 95976164
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide (CID 55974409) is 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is SGEPJSNDZUOKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O5S/c1-11(12-4-7-14(8-5-12)26(3,24)25)19(2)17(21)15-10-13(20(22)23)6-9-16(15)18/h4-11H,1-3H3.
What are the key properties of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide?
2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 488.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 55974409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).