3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide

C13H16INO4S — CID 89119220

IUPAC3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(I)cc(CCC=O)c1
InChIInChI=1S/C13H16INO4S/c1-15(8-12-9-19-12)20(17,18)13-6-10(3-2-4-16)5-11(14)7-13/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyBNRZBLUYDDYZKF-LBPRGKRZSA-N
MW409.25 g/mol
LogP1.44
Rot. Bonds7

About 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide

3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide (PubChem CID 89119220) has the molecular formula C13H16INO4S and a molecular weight of 409.25 g/mol. Its IUPAC name is 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide
PubChem CID89119220
Molecular FormulaC13H16INO4S
Molecular Weight409.25 g/mol
Exact Mass408.98
IUPAC Name3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide
SMILESCN(C[C@H]1CO1)S(=O)(=O)c1cc(I)cc(CCC=O)c1
InChIInChI=1S/C13H16INO4S/c1-15(8-12-9-19-12)20(17,18)13-6-10(3-2-4-16)5-11(14)7-13/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyBNRZBLUYDDYZKF-LBPRGKRZSA-N
XLogP1.44
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide?
The IUPAC name of 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide (CID 89119220) is 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide.
What is the SMILES notation for 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide?
The canonical SMILES for 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide is CN(C[C@H]1CO1)S(=O)(=O)c1cc(I)cc(CCC=O)c1.
What is the InChIKey of 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide?
The InChIKey is BNRZBLUYDDYZKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16INO4S/c1-15(8-12-9-19-12)20(17,18)13-6-10(3-2-4-16)5-11(14)7-13/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide?
3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide has a molecular weight of 409.25 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]-5-(3-oxopropyl)benzenesulfonamide is sourced from PubChem (CID 89119220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).