methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate

C27H29NO6S — CID 153399412

IUPACmethyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29NO6S/c1-33-27(30)17-15-22-9-5-6-13-26(22)34-19-18-24(29)16-14-21-8-7-10-23(20-21)28-35(31,32)25-11-3-2-4-12-25/h2-14,16,20,24,28-29H,15,17-19H2,1H3/b16-14+/t24-/m0/s1
InChIKeyYCWRMXMGQNBERT-PCQKWUTHSA-N
MW495.60 g/mol
LogP4.44
Rot. Bonds12

About methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate

methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate (PubChem CID 153399412) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
PubChem CID153399412
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namemethyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29NO6S/c1-33-27(30)17-15-22-9-5-6-13-26(22)34-19-18-24(29)16-14-21-8-7-10-23(20-21)28-35(31,32)25-11-3-2-4-12-25/h2-14,16,20,24,28-29H,15,17-19H2,1H3/b16-14+/t24-/m0/s1
InChIKeyYCWRMXMGQNBERT-PCQKWUTHSA-N
XLogP4.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate 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-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
CID 146319030
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
N-[3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]phenyl]benzenesulfonamide
CID 175145699
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
CID 146319095
N-[3-[(E,3R)-3-hydroxy-5-phenoxypent-1-enyl]phenyl]cyclopentanesulfonamide
CID 175359261
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319173
N-[3-(4,5-dihydroxypent-1-enyl)phenyl]benzenesulfonamide
CID 146319188
N-[3-[(3S)-3-hydroxy-5-phenoxypentyl]phenyl]benzenesulfonamide
CID 175359249
3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
CID 146319060
2-(2-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 16565149
N-[3-(benzenesulfonamido)phenyl]-4-(2-bromophenoxy)butanamide
CID 55840132
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate (CID 153399412) is methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate is COC(=O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate?
The InChIKey is YCWRMXMGQNBERT-PCQKWUTHSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-33-27(30)17-15-22-9-5-6-13-26(22)34-19-18-24(29)16-14-21-8-7-10-23(20-21)28-35(31,32)25-11-3-2-4-12-25/h2-14,16,20,24,28-29H,15,17-19H2,1H3/b16-14+/t24-/m0/s1.
What are the key properties of methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate?
methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate has a molecular weight of 495.60 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate is sourced from PubChem (CID 153399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).