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

C20H24N2O7S3 — CID 16934568

IUPACethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H24N2O7S3/c1-3-29-20(24)17-9-12-30-19(17)21-18(23)14-7-10-22(11-8-14)32(27,28)16-6-4-5-15(13-16)31(2,25)26/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,21,23)
InChIKeyCDIDTFJBGAVVJL-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.37
Rot. Bonds7

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

ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 16934568) has the molecular formula C20H24N2O7S3 and a molecular weight of 500.62 g/mol. Its IUPAC name is ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID16934568
Molecular FormulaC20H24N2O7S3
Molecular Weight500.62 g/mol
Exact Mass500.07
IUPAC Nameethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H24N2O7S3/c1-3-29-20(24)17-9-12-30-19(17)21-18(23)14-7-10-22(11-8-14)32(27,28)16-6-4-5-15(13-16)31(2,25)26/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,21,23)
InChIKeyCDIDTFJBGAVVJL-UHFFFAOYSA-N
XLogP2.37
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862935
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828561
methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16934561
ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
ethyl 2-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 7614852
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate (CID 16934568) is ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is CDIDTFJBGAVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S3/c1-3-29-20(24)17-9-12-30-19(17)21-18(23)14-7-10-22(11-8-14)32(27,28)16-6-4-5-15(13-16)31(2,25)26/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16934568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).