5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide

C19H27ClN2O3S2 — CID 10151229

IUPAC5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC[C@H]1CCCCN1C[C@@H](O)CNS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C19H27ClN2O3S2/c1-3-15-6-4-5-9-22(15)12-16(23)11-21-27(24,25)19-13(2)17-10-14(20)7-8-18(17)26-19/h7-8,10,15-16,21,23H,3-6,9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyZDPSEEDEQGPNBA-HOTGVXAUSA-N
MW431.02 g/mol
LogP3.77
Rot. Bonds7

About 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 10151229) has the molecular formula C19H27ClN2O3S2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID10151229
Molecular FormulaC19H27ClN2O3S2
Molecular Weight431.02 g/mol
Exact Mass430.12
IUPAC Name5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC[C@H]1CCCCN1C[C@@H](O)CNS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C19H27ClN2O3S2/c1-3-15-6-4-5-9-22(15)12-16(23)11-21-27(24,25)19-13(2)17-10-14(20)7-8-18(17)26-19/h7-8,10,15-16,21,23H,3-6,9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyZDPSEEDEQGPNBA-HOTGVXAUSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 10151229) is 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide is CC[C@H]1CCCCN1C[C@@H](O)CNS(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ZDPSEEDEQGPNBA-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27ClN2O3S2/c1-3-15-6-4-5-9-22(15)12-16(23)11-21-27(24,25)19-13(2)17-10-14(20)7-8-18(17)26-19/h7-8,10,15-16,21,23H,3-6,9,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 431.02 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 10151229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).