N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide

C18H22N2O5S2 — CID 52533981

IUPACN-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c21-15(13-3-4-16-17(10-13)25-12-24-16)11-20-7-5-14(6-8-20)19-27(22,23)18-2-1-9-26-18/h1-4,9-10,14-15,19,21H,5-8,11-12H2/t15-/m1/s1
InChIKeySMJDXULQFUVNTG-OAHLLOKOSA-N
MW410.52 g/mol
LogP1.95
Rot. Bonds6

About N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide

N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 52533981) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID52533981
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC NameN-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c21-15(13-3-4-16-17(10-13)25-12-24-16)11-20-7-5-14(6-8-20)19-27(22,23)18-2-1-9-26-18/h1-4,9-10,14-15,19,21H,5-8,11-12H2/t15-/m1/s1
InChIKeySMJDXULQFUVNTG-OAHLLOKOSA-N
XLogP1.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide (CID 52533981) is N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide is O=S(=O)(NC1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1)c1cccs1.
What is the InChIKey of N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is SMJDXULQFUVNTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c21-15(13-3-4-16-17(10-13)25-12-24-16)11-20-7-5-14(6-8-20)19-27(22,23)18-2-1-9-26-18/h1-4,9-10,14-15,19,21H,5-8,11-12H2/t15-/m1/s1.
What are the key properties of N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide?
N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 410.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 52533981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).