methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate

C15H23NO4S2 — CID 95733855

IUPACmethyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)CC1CCCCC1)c1cccs1
InChIInChI=1S/C15H23NO4S2/c1-20-15(17)10-13(14-8-5-9-21-14)16-22(18,19)11-12-6-3-2-4-7-12/h5,8-9,12-13,16H,2-4,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyBFUVSFKGDDHGAJ-ZDUSSCGKSA-N
MW345.49 g/mol
LogP2.85
Rot. Bonds7

About methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate

methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate (PubChem CID 95733855) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate
PubChem CID95733855
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Namemethyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)CC1CCCCC1)c1cccs1
InChIInChI=1S/C15H23NO4S2/c1-20-15(17)10-13(14-8-5-9-21-14)16-22(18,19)11-12-6-3-2-4-7-12/h5,8-9,12-13,16H,2-4,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyBFUVSFKGDDHGAJ-ZDUSSCGKSA-N
XLogP2.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)sulfamoyl]propanoic acid
CID 43714462
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
CID 107448173
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
methyl (3R)-3-[(2-phenylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 39983352
2-(cyclopropylmethylsulfonylamino)-2-thiophen-2-ylacetic acid
CID 115284374
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-3-thiophen-2-ylpropanoate
CID 46514669
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 64630549
methyl 3-[(1-methylpiperidin-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 62657315

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate (CID 95733855) is methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NS(=O)(=O)CC1CCCCC1)c1cccs1.
What is the InChIKey of methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is BFUVSFKGDDHGAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-20-15(17)10-13(14-8-5-9-21-14)16-22(18,19)11-12-6-3-2-4-7-12/h5,8-9,12-13,16H,2-4,6-7,10-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate?
methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 345.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(cyclohexylmethylsulfonylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 95733855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).