methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H25ClN2O5S2 — CID 16924084

IUPACmethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H25ClN2O5S2/c1-30-22(27)19-16-6-3-2-4-8-18(16)31-21(19)24-20(26)17-7-5-13-25(17)32(28,29)15-11-9-14(23)10-12-15/h9-12,17H,2-8,13H2,1H3,(H,24,26)
InChIKeyYRZWSNHNXXFDBO-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.25
Rot. Bonds5

About methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 16924084) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID16924084
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H25ClN2O5S2/c1-30-22(27)19-16-6-3-2-4-8-18(16)31-21(19)24-20(26)17-7-5-13-25(17)32(28,29)15-11-9-14(23)10-12-15/h9-12,17H,2-8,13H2,1H3,(H,24,26)
InChIKeyYRZWSNHNXXFDBO-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16830745
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16827629
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
ethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18846728
methyl N-[2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16923796
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802658
methyl N-[2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16924125
6-O-ethyl 3-O-methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16923879
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7543956
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 16924084) is methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is YRZWSNHNXXFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/c1-30-22(27)19-16-6-3-2-4-8-18(16)31-21(19)24-20(26)17-7-5-13-25(17)32(28,29)15-11-9-14(23)10-12-15/h9-12,17H,2-8,13H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 4.25, 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)sulfonylpyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16924084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).