4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid

C24H28BrCl3N2O6S3 — CID 161323483

IUPAC4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1c(Cl)sc(Cl)c1Br.O=S(=O)(O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C14H21BrCl2N2O3S2.C10H7ClO3S/c1-8-4-3-5-9(2)19(8)7-10(20)6-18-24(21,22)12-11(15)13(16)23-14(12)17;11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h8-10,18,20H,3-7H2,1-2H3;1-6H,(H,12,13,14)/t8-,9+,10-;/m0./s1
InChIKeyVKLOAZQQLPXOGZ-JYNKJOSWSA-N
MW722.96 g/mol
LogP6.46
Rot. Bonds7

About 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid

4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid (PubChem CID 161323483) has the molecular formula C24H28BrCl3N2O6S3 and a molecular weight of 722.96 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid
PubChem CID161323483
Molecular FormulaC24H28BrCl3N2O6S3
Molecular Weight722.96 g/mol
Exact Mass719.94
IUPAC Name4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1c(Cl)sc(Cl)c1Br.O=S(=O)(O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C14H21BrCl2N2O3S2.C10H7ClO3S/c1-8-4-3-5-9(2)19(8)7-10(20)6-18-24(21,22)12-11(15)13(16)23-14(12)17;11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h8-10,18,20H,3-7H2,1-2H3;1-6H,(H,12,13,14)/t8-,9+,10-;/m0./s1
InChIKeyVKLOAZQQLPXOGZ-JYNKJOSWSA-N
XLogP6.46
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-amino-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol;5-chloronaphthalene-1-sulfonic acid
CID 88019725

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid?
The IUPAC name of 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid (CID 161323483) is 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid is C[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1c(Cl)sc(Cl)c1Br.O=S(=O)(O)c1cccc2c(Cl)cccc12.
What is the InChIKey of 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid?
The InChIKey is VKLOAZQQLPXOGZ-JYNKJOSWSA-N. The full InChI is InChI=1S/C14H21BrCl2N2O3S2.C10H7ClO3S/c1-8-4-3-5-9(2)19(8)7-10(20)6-18-24(21,22)12-11(15)13(16)23-14(12)17;11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h8-10,18,20H,3-7H2,1-2H3;1-6H,(H,12,13,14)/t8-,9+,10-;/m0./s1.
What are the key properties of 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid?
4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid has a molecular weight of 722.96 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichloro-N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]thiophene-3-sulfonamide;5-chloronaphthalene-1-sulfonic acid is sourced from PubChem (CID 161323483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).