ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate

C21H26N2O7S3 — CID 16934324

IUPACethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)cc1C
InChIInChI=1S/C21H26N2O7S3/c1-4-30-21(25)19-14(2)13-18(31-19)22-20(24)15-9-11-23(12-10-15)33(28,29)17-8-6-5-7-16(17)32(3,26)27/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyKEFTYNGSLINGLQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.68
Rot. Bonds7

About ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 16934324) has the molecular formula C21H26N2O7S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID16934324
Molecular FormulaC21H26N2O7S3
Molecular Weight514.65 g/mol
Exact Mass514.09
IUPAC Nameethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)cc1C
InChIInChI=1S/C21H26N2O7S3/c1-4-30-21(25)19-14(2)13-18(31-19)22-20(24)15-9-11-23(12-10-15)33(28,29)17-8-6-5-7-16(17)32(3,26)27/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyKEFTYNGSLINGLQ-UHFFFAOYSA-N
XLogP2.68
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55597699
N-(2,3-dimethylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935092
ethyl 5-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 134060480
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
5-(cyclopropanecarbonylamino)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 24610289
N-(6-methyl-2-pyridinyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935097
ethyl 3-methyl-5-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 43424052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate (CID 16934324) is ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is KEFTYNGSLINGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S3/c1-4-30-21(25)19-14(2)13-18(31-19)22-20(24)15-9-11-23(12-10-15)33(28,29)17-8-6-5-7-16(17)32(3,26)27/h5-8,13,15H,4,9-12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 16934324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).