[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite

C24H31N4O4S- — CID 10344749

IUPAC[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite
SMILESO=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OS(=O)[O-])CC1)c1ccccn1
InChIInChI=1S/C24H32N4O4S/c29-24(20-8-2-1-3-9-20)28(23-12-6-7-13-25-23)19-16-26-14-17-27(18-15-26)21-10-4-5-11-22(21)32-33(30)31/h4-7,10-13,20H,1-3,8-9,14-19H2,(H,30,31)/p-1
InChIKeyZAPWDXIISKCQMM-UHFFFAOYSA-M
MW471.60 g/mol
LogP2.99
Rot. Bonds8

About [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite

[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite (PubChem CID 10344749) has the molecular formula C24H31N4O4S- and a molecular weight of 471.60 g/mol. Its IUPAC name is [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite.

Molecular Properties

Compound Name[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite
PubChem CID10344749
Molecular FormulaC24H31N4O4S-
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC Name[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite
SMILESO=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OS(=O)[O-])CC1)c1ccccn1
InChIInChI=1S/C24H32N4O4S/c29-24(20-8-2-1-3-9-20)28(23-12-6-7-13-25-23)19-16-26-14-17-27(18-15-26)21-10-4-5-11-22(21)32-33(30)31/h4-7,10-13,20H,1-3,8-9,14-19H2,(H,30,31)/p-1
InChIKeyZAPWDXIISKCQMM-UHFFFAOYSA-M
XLogP2.99
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite?
The IUPAC name of [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite (CID 10344749) is [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite.
What is the SMILES notation for [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite?
The canonical SMILES for [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite is O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OS(=O)[O-])CC1)c1ccccn1.
What is the InChIKey of [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite?
The InChIKey is ZAPWDXIISKCQMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N4O4S/c29-24(20-8-2-1-3-9-20)28(23-12-6-7-13-25-23)19-16-26-14-17-27(18-15-26)21-10-4-5-11-22(21)32-33(30)31/h4-7,10-13,20H,1-3,8-9,14-19H2,(H,30,31)/p-1.
What are the key properties of [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite?
[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite has a molecular weight of 471.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite is sourced from PubChem (CID 10344749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).