3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide

C12H19BrN2O3S2 — CID 61456255

IUPAC3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide
SMILESCN1CCC(N(CCO)S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H19BrN2O3S2/c1-14-5-2-10(3-6-14)15(7-8-16)20(17,18)12-11(13)4-9-19-12/h4,9-10,16H,2-3,5-8H2,1H3
InChIKeyKVLOXVIRNSSFDG-UHFFFAOYSA-N
MW383.33 g/mol
LogP1.59
Rot. Bonds5

About 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide

3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide (PubChem CID 61456255) has the molecular formula C12H19BrN2O3S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide
PubChem CID61456255
Molecular FormulaC12H19BrN2O3S2
Molecular Weight383.33 g/mol
Exact Mass382.00
IUPAC Name3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide
SMILESCN1CCC(N(CCO)S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C12H19BrN2O3S2/c1-14-5-2-10(3-6-14)15(7-8-16)20(17,18)12-11(13)4-9-19-12/h4,9-10,16H,2-3,5-8H2,1H3
InChIKeyKVLOXVIRNSSFDG-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide (CID 61456255) is 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide is CN1CCC(N(CCO)S(=O)(=O)c2sccc2Br)CC1.
What is the InChIKey of 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide?
The InChIKey is KVLOXVIRNSSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S2/c1-14-5-2-10(3-6-14)15(7-8-16)20(17,18)12-11(13)4-9-19-12/h4,9-10,16H,2-3,5-8H2,1H3.
What are the key properties of 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide?
3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide has a molecular weight of 383.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 61456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).