N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide

C8H16INO3S — CID 114504386

IUPACN-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCCCI)S(C)(=O)=O
InChIInChI=1S/C8H16INO3S/c1-8(2,14(3,12)13)7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyMIDALPSJEGAHMQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP0.75
Rot. Bonds5

About N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide

N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide (PubChem CID 114504386) has the molecular formula C8H16INO3S and a molecular weight of 333.19 g/mol. Its IUPAC name is N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide
PubChem CID114504386
Molecular FormulaC8H16INO3S
Molecular Weight333.19 g/mol
Exact Mass332.99
IUPAC NameN-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCCCI)S(C)(=O)=O
InChIInChI=1S/C8H16INO3S/c1-8(2,14(3,12)13)7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyMIDALPSJEGAHMQ-UHFFFAOYSA-N
XLogP0.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloropentyl)-2-methyl-2-methylsulfonylpropanamide
CID 106129452
N-(5-chloro-4-methylpentyl)-2-methyl-2-methylsulfonylpropanamide
CID 106156757
N-(6-iodohexyl)-2,2-dimethylbutanamide
CID 107848483
4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid
CID 65284262
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-2-methylsulfonylpropanamide
CID 115364914
N-[(4-hydroxycyclohexyl)methyl]-2-methyl-2-methylsulfonylpropanamide
CID 114146309
2-methyl-N-[2-(methylamino)propyl]-2-methylsulfonylpropanamide
CID 103512686
N-(3-amino-2,2-difluoropropyl)-2-methyl-2-methylsulfonylpropanamide
CID 114383819
2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid
CID 115429761
N-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 56789229
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyl-2-methylsulfonylpropanamide
CID 107845591

Frequently Asked Questions

What is the IUPAC name of N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide (CID 114504386) is N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NCCCI)S(C)(=O)=O.
What is the InChIKey of N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is MIDALPSJEGAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO3S/c1-8(2,14(3,12)13)7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11).
What are the key properties of N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide?
N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 333.19 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 114504386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).