methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate

C18H20N2O6S2 — CID 7161685

IUPACmethyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20N2O6S2/c1-25-14-7-5-13(6-8-14)17(21)19-9-10-20(15(12-19)18(22)26-2)28(23,24)16-4-3-11-27-16/h3-8,11,15H,9-10,12H2,1-2H3/t15-/m1/s1
InChIKeyMSZIODBEJPYEIB-OAHLLOKOSA-N
MW424.50 g/mol
LogP1.45
Rot. Bonds5

About methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate

methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate (PubChem CID 7161685) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate
PubChem CID7161685
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Namemethyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)CCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20N2O6S2/c1-25-14-7-5-13(6-8-14)17(21)19-9-10-20(15(12-19)18(22)26-2)28(23,24)16-4-3-11-27-16/h3-8,11,15H,9-10,12H2,1-2H3/t15-/m1/s1
InChIKeyMSZIODBEJPYEIB-OAHLLOKOSA-N
XLogP1.45
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
[1-(4-methoxybenzoyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394349
methyl 3-thiophen-2-ylsulfonyl-1,3-thiazolidine-2-carboxylate
CID 3825208
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443187
methyl (2R,4S)-4-(2-fluorophenoxy)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 99875204
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348
methyl 4-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454952
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397937
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate (CID 7161685) is methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)CCN1S(=O)(=O)c1cccs1.
What is the InChIKey of methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate?
The InChIKey is MSZIODBEJPYEIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-25-14-7-5-13(6-8-14)17(21)19-9-10-20(15(12-19)18(22)26-2)28(23,24)16-4-3-11-27-16/h3-8,11,15H,9-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate?
methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(4-methoxybenzoyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 7161685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).