methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate

C18H20N2O5S2 — CID 46764341

IUPACmethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)13-5-2-7-15(11-13)19-17(21)14-6-3-9-20(12-14)27(23,24)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,19,21)
InChIKeyGCGWYKMOXVTACS-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate

methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate (PubChem CID 46764341) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate
PubChem CID46764341
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Namemethyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)13-5-2-7-15(11-13)19-17(21)14-6-3-9-20(12-14)27(23,24)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,19,21)
InChIKeyGCGWYKMOXVTACS-UHFFFAOYSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[3-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092353
(3S)-N-(4-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9076312
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 55412270
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
(3S)-N-(3,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012522
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 42923024
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55956907
N-(3-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26665541
(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92642718
(3S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9397559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate (CID 46764341) is methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1.
What is the InChIKey of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The InChIKey is GCGWYKMOXVTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-25-18(22)13-5-2-7-15(11-13)19-17(21)14-6-3-9-20(12-14)27(23,24)16-8-4-10-26-16/h2,4-5,7-8,10-11,14H,3,6,9,12H2,1H3,(H,19,21).
What are the key properties of methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate?
methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 46764341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).