methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H26N2O7S3 — CID 16934561

IUPACmethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S3/c1-31-22(26)19-17-7-4-8-18(17)32-21(19)23-20(25)14-9-11-24(12-10-14)34(29,30)16-6-3-5-15(13-16)33(2,27)28/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,25)
InChIKeyCCCJVRGPZKHCRQ-UHFFFAOYSA-N
MW526.66 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 16934561) has the molecular formula C22H26N2O7S3 and a molecular weight of 526.66 g/mol. Its IUPAC name is methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID16934561
Molecular FormulaC22H26N2O7S3
Molecular Weight526.66 g/mol
Exact Mass526.09
IUPAC Namemethyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S3/c1-31-22(26)19-17-7-4-8-18(17)32-21(19)23-20(25)14-9-11-24(12-10-14)34(29,30)16-6-3-5-15(13-16)33(2,27)28/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,25)
InChIKeyCCCJVRGPZKHCRQ-UHFFFAOYSA-N
XLogP2.47
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113
methyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934240
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41100044
N-(4-methoxynaphthalen-1-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 16934561) is methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is CCCJVRGPZKHCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S3/c1-31-22(26)19-17-7-4-8-18(17)32-21(19)23-20(25)14-9-11-24(12-10-14)34(29,30)16-6-3-5-15(13-16)33(2,27)28/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16934561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).