methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27ClN2O5S2 — CID 16861649

IUPACmethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCC(C)C2
InChIInChI=1S/C23H27ClN2O5S2/c1-14-5-10-18-19(12-14)32-22(20(18)23(28)31-2)25-21(27)15-4-3-11-26(13-15)33(29,30)17-8-6-16(24)7-9-17/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,25,27)
InChIKeyAZOFKKWAJKAXDL-UHFFFAOYSA-N
MW511.07 g/mol
LogP4.35
Rot. Bonds5

About methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16861649) has the molecular formula C23H27ClN2O5S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16861649
Molecular FormulaC23H27ClN2O5S2
Molecular Weight511.07 g/mol
Exact Mass510.10
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCC(C)C2
InChIInChI=1S/C23H27ClN2O5S2/c1-14-5-10-18-19(12-14)32-22(20(18)23(28)31-2)25-21(27)15-4-3-11-26(13-15)33(29,30)17-8-6-16(24)7-9-17/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,25,27)
InChIKeyAZOFKKWAJKAXDL-UHFFFAOYSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16924125
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16924084
methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934241
propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3294359
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16861649) is methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AZOFKKWAJKAXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S2/c1-14-5-10-18-19(12-14)32-22(20(18)23(28)31-2)25-21(27)15-4-3-11-26(13-15)33(29,30)17-8-6-16(24)7-9-17/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 511.07 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).