methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate

C26H27NO4S — CID 45112975

IUPACmethyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO4S/c1-20-13-16-23(17-14-20)32(29,30)27-25(18-15-21-9-5-3-6-10-21)24(19-26(28)31-2)22-11-7-4-8-12-22/h3-18,24-25,27H,19H2,1-2H3/b18-15+/t24-,25+/m0/s1
InChIKeyZVDXTMQWJKLHBR-YRJGGPJPSA-N
MW449.57 g/mol
LogP4.70
Rot. Bonds9

About methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate

methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate (PubChem CID 45112975) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate
PubChem CID45112975
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namemethyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO4S/c1-20-13-16-23(17-14-20)32(29,30)27-25(18-15-21-9-5-3-6-10-21)24(19-26(28)31-2)22-11-7-4-8-12-22/h3-18,24-25,27H,19H2,1-2H3/b18-15+/t24-,25+/m0/s1
InChIKeyZVDXTMQWJKLHBR-YRJGGPJPSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
72 kDa type IV collagenase
CID 4222
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
N-([1,1'-Biphenyl]-4-sulfonyl)-L-phenylalanine
CID 44372530
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
trans-methyl (1R,2R)-2-[(R)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247342
trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247349
trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate
CID 3247378

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate?
The IUPAC name of methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate (CID 45112975) is methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate.
What is the SMILES notation for methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate?
The canonical SMILES for methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate is COC(=O)C[C@@H](c1ccccc1)[C@@H](/C=C/c1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate?
The InChIKey is ZVDXTMQWJKLHBR-YRJGGPJPSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-20-13-16-23(17-14-20)32(29,30)27-25(18-15-21-9-5-3-6-10-21)24(19-26(28)31-2)22-11-7-4-8-12-22/h3-18,24-25,27H,19H2,1-2H3/b18-15+/t24-,25+/m0/s1.
What are the key properties of methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate?
methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate has a molecular weight of 449.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate is sourced from PubChem (CID 45112975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).