(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

C12H16ClNO4S2 — CID 97354839

IUPAC(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H16ClNO4S2/c1-9-11(13)4-3-5-12(9)20(17,18)14-7-6-10(8-14)19(2,15)16/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyIRDLNTHBVUMVIT-JTQLQIEISA-N
MW337.85 g/mol
LogP1.46
Rot. Bonds3

About (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (PubChem CID 97354839) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
PubChem CID97354839
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C12H16ClNO4S2/c1-9-11(13)4-3-5-12(9)20(17,18)14-7-6-10(8-14)19(2,15)16/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyIRDLNTHBVUMVIT-JTQLQIEISA-N
XLogP1.46
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-(2,6-dichlorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90586568
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 11619039
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
2-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-methoxypyrazine
CID 90637208
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211749
1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
CID 72717812
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154164
1-(5-chlorothiophen-2-yl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584698

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine (CID 97354839) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is Cc1c(Cl)cccc1S(=O)(=O)N1CC[C@H](S(C)(=O)=O)C1.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
The InChIKey is IRDLNTHBVUMVIT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-9-11(13)4-3-5-12(9)20(17,18)14-7-6-10(8-14)19(2,15)16/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine?
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine has a molecular weight of 337.85 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine is sourced from PubChem (CID 97354839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).