2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde

C18H18ClNO4S — CID 54294285

IUPAC2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C18H18ClNO4S/c19-14-5-7-15(8-6-14)25(23,24)20-11-13(9-10-21)17(12-20)16-3-1-2-4-18(16)22/h1-8,10,13,17,22H,9,11-12H2/t13-,17-/m1/s1
InChIKeyRZRWPOXPASELIR-CXAGYDPISA-N
MW379.87 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde

2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde (PubChem CID 54294285) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde
PubChem CID54294285
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde
SMILESO=CC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C18H18ClNO4S/c19-14-5-7-15(8-6-14)25(23,24)20-11-13(9-10-21)17(12-20)16-3-1-2-4-18(16)22/h1-8,10,13,17,22H,9,11-12H2/t13-,17-/m1/s1
InChIKeyRZRWPOXPASELIR-CXAGYDPISA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(benzenesulfonyl)-3-(4-chlorophenyl)sulfonylazetidine
CID 90595145
6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid
CID 54069502
2-[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
CID 14936724
2-[(3S,4S)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethyl)pyrrolidin-3-yl]acetaldehyde
CID 177388128
N-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187664
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
(8aR)-2-(4-chlorophenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922111
3-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159644
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde (CID 54294285) is 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde is O=CC[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O.
What is the InChIKey of 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde?
The InChIKey is RZRWPOXPASELIR-CXAGYDPISA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-14-5-7-15(8-6-14)25(23,24)20-11-13(9-10-21)17(12-20)16-3-1-2-4-18(16)22/h1-8,10,13,17,22H,9,11-12H2/t13-,17-/m1/s1.
What are the key properties of 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde?
2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde has a molecular weight of 379.87 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 54294285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).