[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H20Cl2N4O3S — CID 62705313

IUPAC[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20Cl2N4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2
InChIKeyDCRKSTFXDNYHDN-UHFFFAOYSA-N
MW455.37 g/mol
LogP2.36
Rot. Bonds4

About [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 62705313) has the molecular formula C19H20Cl2N4O3S and a molecular weight of 455.37 g/mol. Its IUPAC name is [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID62705313
Molecular FormulaC19H20Cl2N4O3S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C19H20Cl2N4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2
InChIKeyDCRKSTFXDNYHDN-UHFFFAOYSA-N
XLogP2.36
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 62705313) is [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(C1CN(S(=O)(=O)c2cccc(Cl)c2Cl)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is DCRKSTFXDNYHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3S/c20-16-2-1-3-17(18(16)21)29(27,28)25-12-14(13-25)19(26)24-10-8-23(9-11-24)15-4-6-22-7-5-15/h1-7,14H,8-13H2.
What are the key properties of [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 455.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichlorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62705313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).