(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine

C15H21ClN2O2S — CID 97335258

IUPAC(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCc1cccc(S(=O)(=O)N2CC[C@H](N3CCCC3)C2)c1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-12-5-4-6-14(15(12)16)21(19,20)18-10-7-13(11-18)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1
InChIKeyWEXKJBQMSXJUQC-ZDUSSCGKSA-N
MW328.87 g/mol
LogP2.51
Rot. Bonds3

About (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine

(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 97335258) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
PubChem CID97335258
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCc1cccc(S(=O)(=O)N2CC[C@H](N3CCCC3)C2)c1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-12-5-4-6-14(15(12)16)21(19,20)18-10-7-13(11-18)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1
InChIKeyWEXKJBQMSXJUQC-ZDUSSCGKSA-N
XLogP2.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]piperidine
CID 63174913
1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98194869
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63174821
3-fluoro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 63168396

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine (CID 97335258) is (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine is Cc1cccc(S(=O)(=O)N2CC[C@H](N3CCCC3)C2)c1Cl.
What is the InChIKey of (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is WEXKJBQMSXJUQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-12-5-4-6-14(15(12)16)21(19,20)18-10-7-13(11-18)17-8-2-3-9-17/h4-6,13H,2-3,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 328.87 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 97335258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).