ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate

C17H27NO5S — CID 97029132

IUPACethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate
SMILESCCOC(=O)CCCS(=O)(=O)NC[C@H](C[C@H](C)O)c1ccccc1
InChIInChI=1S/C17H27NO5S/c1-3-23-17(20)10-7-11-24(21,22)18-13-16(12-14(2)19)15-8-5-4-6-9-15/h4-6,8-9,14,16,18-19H,3,7,10-13H2,1-2H3/t14-,16-/m0/s1
InChIKeySQACHUYQTUILNF-HOCLYGCPSA-N
MW357.47 g/mol
LogP1.80
Rot. Bonds11

About ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate

ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate (PubChem CID 97029132) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate
PubChem CID97029132
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate
SMILESCCOC(=O)CCCS(=O)(=O)NC[C@H](C[C@H](C)O)c1ccccc1
InChIInChI=1S/C17H27NO5S/c1-3-23-17(20)10-7-11-24(21,22)18-13-16(12-14(2)19)15-8-5-4-6-9-15/h4-6,8-9,14,16,18-19H,3,7,10-13H2,1-2H3/t14-,16-/m0/s1
InChIKeySQACHUYQTUILNF-HOCLYGCPSA-N
XLogP1.80
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023384
N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023448
3,3,3-trifluoro-N-[(2S,4S)-4-hydroxy-2-phenylpentyl]propane-1-sulfonamide
CID 100675237
3,3,3-trifluoro-N-[(2S,4R)-4-hydroxy-2-phenylpentyl]propane-1-sulfonamide
CID 100675249
3,3,3-trifluoro-N-[(2R,4S)-4-hydroxy-2-phenylpentyl]propane-1-sulfonamide
CID 100675261
3,3,3-trifluoro-N-[(2R,4R)-4-hydroxy-2-phenylpentyl]propane-1-sulfonamide
CID 100675268
3,3,3-trifluoro-N-(4-hydroxy-2-phenylpentyl)propane-1-sulfonamide
CID 119037536
3-[(5,5-Dimethyloxolan-3-yl)sulfonylamino]-2-(4-fluorophenyl)propanoic acid
CID 154740901
2-[(1S,4S,5S)-4-[(benzylsulfonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029554
N-(4-hydroxy-2-phenylbutyl)propane-1-sulfonamide
CID 71874351
7-[2-(4-Butylphenyl)ethylsulfonylamino]heptanoic acid
CID 9969358
Ethyl 3-[4-[2-(hexylsulfonylamino)ethyl]phenyl]propanoate
CID 13826140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate?
The IUPAC name of ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate (CID 97029132) is ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate.
What is the SMILES notation for ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate?
The canonical SMILES for ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate is CCOC(=O)CCCS(=O)(=O)NC[C@H](C[C@H](C)O)c1ccccc1.
What is the InChIKey of ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate?
The InChIKey is SQACHUYQTUILNF-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-3-23-17(20)10-7-11-24(21,22)18-13-16(12-14(2)19)15-8-5-4-6-9-15/h4-6,8-9,14,16,18-19H,3,7,10-13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate?
ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate has a molecular weight of 357.47 g/mol, XLogP of 1.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,4S)-4-hydroxy-2-phenylpentyl]sulfamoyl]butanoate is sourced from PubChem (CID 97029132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).