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

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

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Related Compounds

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 51119941
2-(4-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550194
N-cyclopropyl-N-ethyl-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetamide
CID 55648993
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]thiophene-2-sulfonamide
CID 7285998
N-[1-(piperidin-4-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 119930328
N-[1-(4-ethylphenyl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetamide
CID 55474200
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313

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).