(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C12H14ClNO4S — CID 79029528

IUPAC(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CC[C@H](O)C2)ccc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-19(17,18)11-6-8(2-3-10(11)13)12(16)14-5-4-9(15)7-14/h2-3,6,9,15H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyXWIRWPIBTKZGRG-VIFPVBQESA-N
MW303.77 g/mol
LogP0.95
Rot. Bonds2

About (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029528) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029528
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CC[C@H](O)C2)ccc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-19(17,18)11-6-8(2-3-10(11)13)12(16)14-5-4-9(15)7-14/h2-3,6,9,15H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyXWIRWPIBTKZGRG-VIFPVBQESA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 31307506
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 78799951
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
CID 64603749
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
(4-chloro-3-methylsulfonylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777646
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029528) is (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is CS(=O)(=O)c1cc(C(=O)N2CC[C@H](O)C2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is XWIRWPIBTKZGRG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-19(17,18)11-6-8(2-3-10(11)13)12(16)14-5-4-9(15)7-14/h2-3,6,9,15H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 303.77 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).