(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol

C14H12BrClN2O3S — CID 162413682

IUPAC(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3cc(Cl)ncc3[C@H](Br)[C@H]2O)cc1
InChIInChI=1S/C14H12BrClN2O3S/c1-8-2-4-9(5-3-8)22(20,21)18-11-6-12(16)17-7-10(11)13(15)14(18)19/h2-7,13-14,19H,1H3/t13-,14+/m0/s1
InChIKeyBVAYKMYSULXEQR-UONOGXRCSA-N
MW403.69 g/mol
LogP3.01
Rot. Bonds2

About (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol

(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol (PubChem CID 162413682) has the molecular formula C14H12BrClN2O3S and a molecular weight of 403.69 g/mol. Its IUPAC name is (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol
PubChem CID162413682
Molecular FormulaC14H12BrClN2O3S
Molecular Weight403.69 g/mol
Exact Mass401.94
IUPAC Name(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol
SMILESCc1ccc(S(=O)(=O)N2c3cc(Cl)ncc3[C@H](Br)[C@H]2O)cc1
InChIInChI=1S/C14H12BrClN2O3S/c1-8-2-4-9(5-3-8)22(20,21)18-11-6-12(16)17-7-10(11)13(15)14(18)19/h2-7,13-14,19H,1H3/t13-,14+/m0/s1
InChIKeyBVAYKMYSULXEQR-UONOGXRCSA-N
XLogP3.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol?
The IUPAC name of (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol (CID 162413682) is (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol.
What is the SMILES notation for (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol?
The canonical SMILES for (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol is Cc1ccc(S(=O)(=O)N2c3cc(Cl)ncc3[C@H](Br)[C@H]2O)cc1.
What is the InChIKey of (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol?
The InChIKey is BVAYKMYSULXEQR-UONOGXRCSA-N. The full InChI is InChI=1S/C14H12BrClN2O3S/c1-8-2-4-9(5-3-8)22(20,21)18-11-6-12(16)17-7-10(11)13(15)14(18)19/h2-7,13-14,19H,1H3/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol?
(2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol has a molecular weight of 403.69 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-bromo-6-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[3,2-c]pyridin-2-ol is sourced from PubChem (CID 162413682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).