(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol

C19H19BrN2O6S2 — CID 158797724

IUPAC(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3C)C[C@@]2(O)CO)cc1
InChIInChI=1S/C19H19BrN2O6S2/c1-13-9-14(20)3-8-17(13)30(27,28)22-10-18(19(24,11-22)12-23)29(25,26)16-6-4-15(21-2)5-7-16/h3-9,18,23-24H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyITBMGIZPLASSEF-RBUKOAKNSA-N
MW515.41 g/mol
LogP1.88
Rot. Bonds5

About (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol

(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol (PubChem CID 158797724) has the molecular formula C19H19BrN2O6S2 and a molecular weight of 515.41 g/mol. Its IUPAC name is (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
PubChem CID158797724
Molecular FormulaC19H19BrN2O6S2
Molecular Weight515.41 g/mol
Exact Mass513.99
IUPAC Name(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3C)C[C@@]2(O)CO)cc1
InChIInChI=1S/C19H19BrN2O6S2/c1-13-9-14(20)3-8-17(13)30(27,28)22-10-18(19(24,11-22)12-23)29(25,26)16-6-4-15(21-2)5-7-16/h3-9,18,23-24H,10-12H2,1H3/t18-,19+/m0/s1
InChIKeyITBMGIZPLASSEF-RBUKOAKNSA-N
XLogP1.88
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 157378567
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 158659023
(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 162607576
2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 134374909
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114781861
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120705990

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol (CID 158797724) is (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol is [C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3C)C[C@@]2(O)CO)cc1.
What is the InChIKey of (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is ITBMGIZPLASSEF-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H19BrN2O6S2/c1-13-9-14(20)3-8-17(13)30(27,28)22-10-18(19(24,11-22)12-23)29(25,26)16-6-4-15(21-2)5-7-16/h3-9,18,23-24H,10-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 515.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 158797724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).