1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C18H19NO6S2 — CID 6503568

IUPAC1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCC1CCCN(S(=O)(=O)c2csc(C(=O)Oc3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C18H19NO6S2/c1-12-3-2-6-19(9-12)27(21,22)14-8-17(26-10-14)18(20)25-13-4-5-15-16(7-13)24-11-23-15/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3
InChIKeyLMNDSDFCIRWVJT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.12
Rot. Bonds4

About 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 6503568) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID6503568
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCC1CCCN(S(=O)(=O)c2csc(C(=O)Oc3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C18H19NO6S2/c1-12-3-2-6-19(9-12)27(21,22)14-8-17(26-10-14)18(20)25-13-4-5-15-16(7-13)24-11-23-15/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3
InChIKeyLMNDSDFCIRWVJT-UHFFFAOYSA-N
XLogP3.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 4-(azepan-1-ylsulfonyl)thiophene-2-carboxylate
CID 6503460
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
N-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 6503538
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
N-(2-methylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 6503536
2-[[4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carbonyl]amino]benzoic acid
CID 6503539
N-(5-chloro-2-hydroxyphenyl)-4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 6503563
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61068084

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 6503568) is 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is CC1CCCN(S(=O)(=O)c2csc(C(=O)Oc3ccc4c(c3)OCO4)c2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is LMNDSDFCIRWVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-12-3-2-6-19(9-12)27(21,22)14-8-17(26-10-14)18(20)25-13-4-5-15-16(7-13)24-11-23-15/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 6503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).