dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

C22H27Cl2NO4S — CID 139039726

IUPACdichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESC=C[C@H]([C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)[C@H](O)c1ccccc1.ClCCl
InChIInChI=1S/C21H25NO4S.CH2Cl2/c1-3-18(21(24)16-7-5-4-6-8-16)19-13-22(14-20(19)23)27(25,26)17-11-9-15(2)10-12-17;2-1-3/h3-12,18-21,23-24H,1,13-14H2,2H3;1H2/t18-,19-,20-,21-;/m1./s1
InChIKeyAVIXRELOPHDIFX-VGPSFVGCSA-N
MW472.43 g/mol
LogP3.93
Rot. Bonds6

About dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 139039726) has the molecular formula C22H27Cl2NO4S and a molecular weight of 472.43 g/mol. Its IUPAC name is dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Namedichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID139039726
Molecular FormulaC22H27Cl2NO4S
Molecular Weight472.43 g/mol
Exact Mass471.10
IUPAC Namedichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESC=C[C@H]([C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)[C@H](O)c1ccccc1.ClCCl
InChIInChI=1S/C21H25NO4S.CH2Cl2/c1-3-18(21(24)16-7-5-4-6-8-16)19-13-22(14-20(19)23)27(25,26)17-11-9-15(2)10-12-17;2-1-3/h3-12,18-21,23-24H,1,13-14H2,2H3;1H2/t18-,19-,20-,21-;/m1./s1
InChIKeyAVIXRELOPHDIFX-VGPSFVGCSA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
CID 141152631
5-(1-fluoroethyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 123600638
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
1,3-bis-(4-methylphenyl)sulfonyl-5-[(1R)-1-phenylethyl]-1,3,5-triazinane
CID 155931567
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
N-(3,3-diphenylpropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 26796402
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
CID 171048440

Frequently Asked Questions

What is the IUPAC name of dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (CID 139039726) is dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is C=C[C@H]([C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)[C@H](O)c1ccccc1.ClCCl.
What is the InChIKey of dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is AVIXRELOPHDIFX-VGPSFVGCSA-N. The full InChI is InChI=1S/C21H25NO4S.CH2Cl2/c1-3-18(21(24)16-7-5-4-6-8-16)19-13-22(14-20(19)23)27(25,26)17-11-9-15(2)10-12-17;2-1-3/h3-12,18-21,23-24H,1,13-14H2,2H3;1H2/t18-,19-,20-,21-;/m1./s1.
What are the key properties of dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 472.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;(3S,4S)-4-[(1S,2R)-1-hydroxy-1-phenylbut-3-en-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 139039726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).