1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene

C20H24BrIO4S — CID 166448872

IUPAC1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CO[C@@H](C[C@H](CI)OCCBr)c2ccccc2)cc1
InChIInChI=1S/C20H24BrIO4S/c1-16-7-9-19(10-8-16)27(23,24)15-26-20(17-5-3-2-4-6-17)13-18(14-22)25-12-11-21/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1
InChIKeyNYQNYHGQUHLXMQ-QUCCMNQESA-N
MW567.28 g/mol
LogP5.09
Rot. Bonds11

About 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene

1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene (PubChem CID 166448872) has the molecular formula C20H24BrIO4S and a molecular weight of 567.28 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene
PubChem CID166448872
Molecular FormulaC20H24BrIO4S
Molecular Weight567.28 g/mol
Exact Mass565.96
IUPAC Name1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CO[C@@H](C[C@H](CI)OCCBr)c2ccccc2)cc1
InChIInChI=1S/C20H24BrIO4S/c1-16-7-9-19(10-8-16)27(23,24)15-26-20(17-5-3-2-4-6-17)13-18(14-22)25-12-11-21/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1
InChIKeyNYQNYHGQUHLXMQ-QUCCMNQESA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.28
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
1-[1-(4-Bromobutoxy)-2,2,2-trifluoroethyl]-4-methylsulfonylbenzene
CID 164666559
4-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 11141555
3-(4-Methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 14296298
[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 11635427

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene (CID 166448872) is 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CO[C@@H](C[C@H](CI)OCCBr)c2ccccc2)cc1.
What is the InChIKey of 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene?
The InChIKey is NYQNYHGQUHLXMQ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H24BrIO4S/c1-16-7-9-19(10-8-16)27(23,24)15-26-20(17-5-3-2-4-6-17)13-18(14-22)25-12-11-21/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1.
What are the key properties of 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene?
1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene has a molecular weight of 567.28 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 166448872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).