[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate

C20H20N2O4S2 — CID 26011369

IUPAC[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
SMILESC[C@@H]([C@@H](OC(=O)c1ccncc1)c1ccccc1)N(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H20N2O4S2/c1-15(22(2)28(24,25)18-9-6-14-27-18)19(16-7-4-3-5-8-16)26-20(23)17-10-12-21-13-11-17/h3-15,19H,1-2H3/t15-,19+/m0/s1
InChIKeyHTCPQDVSEXLDAT-HNAYVOBHSA-N
MW416.52 g/mol
LogP3.75
Rot. Bonds7

About [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate

[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate (PubChem CID 26011369) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
PubChem CID26011369
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
SMILESC[C@@H]([C@@H](OC(=O)c1ccncc1)c1ccccc1)N(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H20N2O4S2/c1-15(22(2)28(24,25)18-9-6-14-27-18)19(16-7-4-3-5-8-16)26-20(23)17-10-12-21-13-11-17/h3-15,19H,1-2H3/t15-,19+/m0/s1
InChIKeyHTCPQDVSEXLDAT-HNAYVOBHSA-N
XLogP3.75
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(Pyridine-4-carbonyloxy)ethyl-thiophen-2-ylsulfonylamino]ethyl pyridine-4-carboxylate
CID 2343141
Methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2811380
Ethyl 5-methylthio-3-(4-(3-pyridyl)phenyl)thiophene-2-carboxylate
CID 474808
Ethyl 4-fluoro-3-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 24469351
[(3-Fluorophenyl)-pyridin-2-ylmethyl] 3-methylthiophene-2-carboxylate
CID 56528271
[(3-Fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
CID 56528272
Methyl 4-{[(pyridin-3-yl)methyl][2-(thiophen-2-yl)ethyl]sulfamoyl}benzoate
CID 71796638
Methyl 3-[[3-(2-pyridin-2-ylethenyl)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 72061393
methyl 4-(N-((5-(thiophen-3-yl)pyridin-3-yl)methyl)sulfamoyl)benzoate
CID 76151171
methyl 3-(N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 91629850
methyl 4-(N-((2-(thiophen-2-yl)pyridin-4-yl)methyl)sulfamoyl)benzoate
CID 91630402
Propan-2-yl 2,5-dipyridin-4-ylthiophene-3-carboxylate
CID 17764650

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate?
The IUPAC name of [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate (CID 26011369) is [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate.
What is the SMILES notation for [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate?
The canonical SMILES for [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate is C[C@@H]([C@@H](OC(=O)c1ccncc1)c1ccccc1)N(C)S(=O)(=O)c1cccs1.
What is the InChIKey of [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate?
The InChIKey is HTCPQDVSEXLDAT-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-15(22(2)28(24,25)18-9-6-14-27-18)19(16-7-4-3-5-8-16)26-20(23)17-10-12-21-13-11-17/h3-15,19H,1-2H3/t15-,19+/m0/s1.
What are the key properties of [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate?
[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate is sourced from PubChem (CID 26011369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).