N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide

C22H29F2N5O3S — CID 140572786

IUPACN-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(C(F)(F)NC(=O)c4ccccc4)CCCCC3)CC2)c1
InChIInChI=1S/C22H29F2N5O3S/c1-27-16-19(25-17-27)33(31,32)29-14-12-28(13-15-29)21(10-6-3-7-11-21)22(23,24)26-20(30)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H,26,30)
InChIKeyAEPZONQDAVDKRG-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.45
Rot. Bonds6

About N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide

N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide (PubChem CID 140572786) has the molecular formula C22H29F2N5O3S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound NameN-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
PubChem CID140572786
Molecular FormulaC22H29F2N5O3S
Molecular Weight481.57 g/mol
Exact Mass481.20
IUPAC NameN-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(C(F)(F)NC(=O)c4ccccc4)CCCCC3)CC2)c1
InChIInChI=1S/C22H29F2N5O3S/c1-27-16-19(25-17-27)33(31,32)29-14-12-28(13-15-29)21(10-6-3-7-11-21)22(23,24)26-20(30)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H,26,30)
InChIKeyAEPZONQDAVDKRG-UHFFFAOYSA-N
XLogP2.45
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride
CID 140572757
N-[(2R)-1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]-2-(trifluoromethyl)benzamide
CID 70219772
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
N-[2-[1'-(1-methylimidazol-4-yl)sulfonylspiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 91295521
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 159691787
(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 117054955
N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 90405513

Frequently Asked Questions

What is the IUPAC name of N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide?
The IUPAC name of N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide (CID 140572786) is N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide?
The canonical SMILES for N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CCN(C3(C(F)(F)NC(=O)c4ccccc4)CCCCC3)CC2)c1.
What is the InChIKey of N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide?
The InChIKey is AEPZONQDAVDKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O3S/c1-27-16-19(25-17-27)33(31,32)29-14-12-28(13-15-29)21(10-6-3-7-11-21)22(23,24)26-20(30)18-8-4-2-5-9-18/h2,4-5,8-9,16-17H,3,6-7,10-15H2,1H3,(H,26,30).
What are the key properties of N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide?
N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide has a molecular weight of 481.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 140572786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).