[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate

C17H24INO4S — CID 14789144

IUPAC[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate
SMILESC=C(I)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)OC(C)=O
InChIInChI=1S/C17H24INO4S/c1-11(2)10-16(23-14(5)20)17(13(4)18)19-24(21,22)15-8-6-12(3)7-9-15/h6-9,11,16-17,19H,4,10H2,1-3,5H3/t16-,17-/m0/s1
InChIKeyHQAQDOSEUZRWJV-IRXDYDNUSA-N
MW465.35 g/mol
LogP3.57
Rot. Bonds8

About [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate

[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate (PubChem CID 14789144) has the molecular formula C17H24INO4S and a molecular weight of 465.35 g/mol. Its IUPAC name is [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate
PubChem CID14789144
Molecular FormulaC17H24INO4S
Molecular Weight465.35 g/mol
Exact Mass465.05
IUPAC Name[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate
SMILESC=C(I)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)OC(C)=O
InChIInChI=1S/C17H24INO4S/c1-11(2)10-16(23-14(5)20)17(13(4)18)19-24(21,22)15-8-6-12(3)7-9-15/h6-9,11,16-17,19H,4,10H2,1-3,5H3/t16-,17-/m0/s1
InChIKeyHQAQDOSEUZRWJV-IRXDYDNUSA-N
XLogP3.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate 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

N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4-methylphenyl)sulfonylamino]ethyl]oxiran-2-yl]ethyl] acetate
CID 10404177
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
4-methyl-N-[(4S)-2-methyl-8-oxodec-6-yn-4-yl]benzenesulfonamide
CID 11566206
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate?
The IUPAC name of [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate (CID 14789144) is [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate.
What is the SMILES notation for [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate?
The canonical SMILES for [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate is C=C(I)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](CC(C)C)OC(C)=O.
What is the InChIKey of [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate?
The InChIKey is HQAQDOSEUZRWJV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24INO4S/c1-11(2)10-16(23-14(5)20)17(13(4)18)19-24(21,22)15-8-6-12(3)7-9-15/h6-9,11,16-17,19H,4,10H2,1-3,5H3/t16-,17-/m0/s1.
What are the key properties of [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate?
[(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate has a molecular weight of 465.35 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-iodo-6-methyl-3-[(4-methylphenyl)sulfonylamino]hept-1-en-4-yl] acetate is sourced from PubChem (CID 14789144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).