2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile

C13H15BrClN3O3S — CID 51132593

IUPAC2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C13H15BrClN3O3S/c1-21-13-11(14)8-10(15)9-12(13)22(19,20)18-6-4-17(3-2-16)5-7-18/h8-9H,3-7H2,1H3
InChIKeyHGECZCWIZALMFQ-UHFFFAOYSA-N
MW408.71 g/mol
LogP1.94
Rot. Bonds4

About 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile

2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 51132593) has the molecular formula C13H15BrClN3O3S and a molecular weight of 408.71 g/mol. Its IUPAC name is 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID51132593
Molecular FormulaC13H15BrClN3O3S
Molecular Weight408.71 g/mol
Exact Mass406.97
IUPAC Name2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C13H15BrClN3O3S/c1-21-13-11(14)8-10(15)9-12(13)22(19,20)18-6-4-17(3-2-16)5-7-18/h8-9H,3-7H2,1H3
InChIKeyHGECZCWIZALMFQ-UHFFFAOYSA-N
XLogP1.94
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 51132593) is 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile is COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is HGECZCWIZALMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O3S/c1-21-13-11(14)8-10(15)9-12(13)22(19,20)18-6-4-17(3-2-16)5-7-18/h8-9H,3-7H2,1H3.
What are the key properties of 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 408.71 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 51132593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).