3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide

C20H26INO4S — CID 133186440

IUPAC3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)cc1I
InChIInChI=1S/C20H26INO4S/c1-12(2)16-11-17(13(3)9-20(16)26-6)14(4)22-27(23,24)15-7-8-19(25-5)18(21)10-15/h7-12,14,22H,1-6H3
InChIKeyONIKTPMRPIEMPK-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.78
Rot. Bonds7

About 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide

3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide (PubChem CID 133186440) has the molecular formula C20H26INO4S and a molecular weight of 503.40 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide
PubChem CID133186440
Molecular FormulaC20H26INO4S
Molecular Weight503.40 g/mol
Exact Mass503.06
IUPAC Name3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)cc1I
InChIInChI=1S/C20H26INO4S/c1-12(2)16-11-17(13(3)9-20(16)26-6)14(4)22-27(23,24)15-7-8-19(25-5)18(21)10-15/h7-12,14,22H,1-6H3
InChIKeyONIKTPMRPIEMPK-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 133186442
3,4-dimethoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217933
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1294098
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133186638
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28565515
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
1-acetyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 133217517
N-[2-methoxy-5-[1-(2,4,5-trimethylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 43906499
1-(cyclopropanecarbonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 133217573
3,4-dimethoxy-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169554

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide (CID 133186440) is 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2cc(C(C)C)c(OC)cc2C)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide?
The InChIKey is ONIKTPMRPIEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26INO4S/c1-12(2)16-11-17(13(3)9-20(16)26-6)14(4)22-27(23,24)15-7-8-19(25-5)18(21)10-15/h7-12,14,22H,1-6H3.
What are the key properties of 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide?
3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide has a molecular weight of 503.40 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133186440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).