(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone

C21H24ClN3O3S — CID 2478297

IUPAC(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c22-19-9-8-17(16-20(19)29(27,28)25-10-4-5-11-25)21(26)24-14-12-23(13-15-24)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyVFJHZUSKFOGZEC-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.09
Rot. Bonds4

About (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone

(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2478297) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID2478297
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O3S/c22-19-9-8-17(16-20(19)29(27,28)25-10-4-5-11-25)21(26)24-14-12-23(13-15-24)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2
InChIKeyVFJHZUSKFOGZEC-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone (CID 2478297) is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is VFJHZUSKFOGZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c22-19-9-8-17(16-20(19)29(27,28)25-10-4-5-11-25)21(26)24-14-12-23(13-15-24)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone?
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 433.96 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2478297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).