3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide

C15H16INO3S — CID 1294098

IUPAC3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1I
InChIInChI=1S/C15H16INO3S/c1-11(12-6-4-3-5-7-12)17-21(18,19)13-8-9-15(20-2)14(16)10-13/h3-11,17H,1-2H3/t11-/m0/s1
InChIKeyDFRWMDURZPXYOE-NSHDSACASA-N
MW417.27 g/mol
LogP3.34
Rot. Bonds5

About 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide

3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide (PubChem CID 1294098) has the molecular formula C15H16INO3S and a molecular weight of 417.27 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
PubChem CID1294098
Molecular FormulaC15H16INO3S
Molecular Weight417.27 g/mol
Exact Mass416.99
IUPAC Name3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1I
InChIInChI=1S/C15H16INO3S/c1-11(12-6-4-3-5-7-12)17-21(18,19)13-8-9-15(20-2)14(16)10-13/h3-11,17H,1-2H3/t11-/m0/s1
InChIKeyDFRWMDURZPXYOE-NSHDSACASA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
3-amino-4-methoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 30058768
4-fluoro-3-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 935410
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
3,4-dimethyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2408945
3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 133186440
3-iodo-4-methoxy-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 2984378
4-ethoxy-3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7377815
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]propanamide
CID 124548042
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
4-methoxy-3,5-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 112822925
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide (CID 1294098) is 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide?
The InChIKey is DFRWMDURZPXYOE-NSHDSACASA-N. The full InChI is InChI=1S/C15H16INO3S/c1-11(12-6-4-3-5-7-12)17-21(18,19)13-8-9-15(20-2)14(16)10-13/h3-11,17H,1-2H3/t11-/m0/s1.
What are the key properties of 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide?
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide has a molecular weight of 417.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 1294098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).