N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide

C16H24INO3S — CID 14968947

IUPACN-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide
SMILESCCCCN(C(=O)C(CCCI)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H24INO3S/c1-3-4-13-18(22(2,20)21)16(19)15(11-8-12-17)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3
InChIKeyCWIJSIGWFBIBNT-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.57
Rot. Bonds9

About N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide

N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide (PubChem CID 14968947) has the molecular formula C16H24INO3S and a molecular weight of 437.34 g/mol. Its IUPAC name is N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide.

Molecular Properties

Compound NameN-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide
PubChem CID14968947
Molecular FormulaC16H24INO3S
Molecular Weight437.34 g/mol
Exact Mass437.05
IUPAC NameN-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide
SMILESCCCCN(C(=O)C(CCCI)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H24INO3S/c1-3-4-13-18(22(2,20)21)16(19)15(11-8-12-17)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3
InChIKeyCWIJSIGWFBIBNT-UHFFFAOYSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-2-phenylhexanoic acid
CID 134916404
(2S)-N-butyl-2-methylsulfonyl-N-[(1R)-1-phenylpropyl]propanamide
CID 95627859
2-phenylheptanamide
CID 67221214
2-phenyloctadecanoate
CID 22742145
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
2-phenyloctadecanoyl chloride
CID 154195260
4-[methyl(2-phenylpentanoyl)amino]butanoic acid
CID 119172838
N-butyl-N-methylsulfonylacetamide
CID 45377177
methyl 2-phenylheptanoate
CID 143443478
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
3-amino-N-butyl-N-(2-hydroxyethyl)-2-phenylpropanamide
CID 62878005
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide?
The IUPAC name of N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide (CID 14968947) is N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide.
What is the SMILES notation for N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide?
The canonical SMILES for N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide is CCCCN(C(=O)C(CCCI)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide?
The InChIKey is CWIJSIGWFBIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO3S/c1-3-4-13-18(22(2,20)21)16(19)15(11-8-12-17)14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3.
What are the key properties of N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide?
N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide has a molecular weight of 437.34 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-iodo-N-methylsulfonyl-2-phenylpentanamide is sourced from PubChem (CID 14968947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).