[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol

C13H15Cl2NO3S — CID 141256695

IUPAC[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@@H]2NC(C(Cl)Cl)=C[C@H]2CO)cc1
InChIInChI=1S/C13H15Cl2NO3S/c1-20(18,19)10-4-2-8(3-5-10)12-9(7-17)6-11(16-12)13(14)15/h2-6,9,12-13,16-17H,7H2,1H3/t9-,12-/m0/s1
InChIKeyOAYRVZHYNSZEHL-CABZTGNLSA-N
MW336.24 g/mol
LogP2.03
Rot. Bonds4

About [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol

[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol (PubChem CID 141256695) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
PubChem CID141256695
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@@H]2NC(C(Cl)Cl)=C[C@H]2CO)cc1
InChIInChI=1S/C13H15Cl2NO3S/c1-20(18,19)10-4-2-8(3-5-10)12-9(7-17)6-11(16-12)13(14)15/h2-6,9,12-13,16-17H,7H2,1H3/t9-,12-/m0/s1
InChIKeyOAYRVZHYNSZEHL-CABZTGNLSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 72722117
3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid
CID 152651354
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane
CID 174949074
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
1-[(4-cyclopropylphenyl)methyl]-3-(4-methylsulfonylphenyl)urea
CID 119047504
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370408
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
CID 78847580

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol?
The IUPAC name of [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol (CID 141256695) is [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol.
What is the SMILES notation for [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol?
The canonical SMILES for [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol is CS(=O)(=O)c1ccc([C@@H]2NC(C(Cl)Cl)=C[C@H]2CO)cc1.
What is the InChIKey of [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol?
The InChIKey is OAYRVZHYNSZEHL-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-20(18,19)10-4-2-8(3-5-10)12-9(7-17)6-11(16-12)13(14)15/h2-6,9,12-13,16-17H,7H2,1H3/t9-,12-/m0/s1.
What are the key properties of [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol?
[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol has a molecular weight of 336.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol is sourced from PubChem (CID 141256695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).