methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate

C19H22N2O5S2 — CID 16804922

IUPACmethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H22N2O5S2/c1-12-3-5-13(6-4-12)15-11-27-16(19(23)26-2)17(15)28(24,25)21-9-7-14(8-10-21)18(20)22/h3-6,11,14H,7-10H2,1-2H3,(H2,20,22)
InChIKeyHGSHQNGUXYUCLL-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.40
Rot. Bonds5

About methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate

methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 16804922) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID16804922
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H22N2O5S2/c1-12-3-5-13(6-4-12)15-11-27-16(19(23)26-2)17(15)28(24,25)21-9-7-14(8-10-21)18(20)22/h3-6,11,14H,7-10H2,1-2H3,(H2,20,22)
InChIKeyHGSHQNGUXYUCLL-UHFFFAOYSA-N
XLogP2.40
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate (CID 16804922) is methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is HGSHQNGUXYUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-3-5-13(6-4-12)15-11-27-16(19(23)26-2)17(15)28(24,25)21-9-7-14(8-10-21)18(20)22/h3-6,11,14H,7-10H2,1-2H3,(H2,20,22).
What are the key properties of methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylpiperidin-1-yl)sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 16804922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).