1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine

C20H22Cl2N2O6S3 — CID 1101755

IUPAC1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22Cl2N2O6S3/c21-17-7-5-15(13-19(17)32(27,28)23-9-1-2-10-23)31(25,26)16-6-8-18(22)20(14-16)33(29,30)24-11-3-4-12-24/h5-8,13-14H,1-4,9-12H2
InChIKeyHQQMCZRZIYCWEW-UHFFFAOYSA-N
MW553.51 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine

1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine (PubChem CID 1101755) has the molecular formula C20H22Cl2N2O6S3 and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
PubChem CID1101755
Molecular FormulaC20H22Cl2N2O6S3
Molecular Weight553.51 g/mol
Exact Mass552.00
IUPAC Name1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H22Cl2N2O6S3/c21-17-7-5-15(13-19(17)32(27,28)23-9-1-2-10-23)31(25,26)16-6-8-18(22)20(14-16)33(29,30)24-11-3-4-12-24/h5-8,13-14H,1-4,9-12H2
InChIKeyHQQMCZRZIYCWEW-UHFFFAOYSA-N
XLogP3.40
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
CID 57430502
[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 69116589
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 21240790
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56513769
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine (CID 1101755) is 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine is O=S(=O)(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The InChIKey is HQQMCZRZIYCWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O6S3/c21-17-7-5-15(13-19(17)32(27,28)23-9-1-2-10-23)31(25,26)16-6-8-18(22)20(14-16)33(29,30)24-11-3-4-12-24/h5-8,13-14H,1-4,9-12H2.
What are the key properties of 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine has a molecular weight of 553.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine is sourced from PubChem (CID 1101755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).