2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide

C21H25ClF4N5O3S+ — CID 123214031

IUPAC2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide
SMILESC=[N+]1CC(S(=O)(=O)N2CCN(C3(CNC(=O)c4cc(F)c(F)cc4Cl)CCC(F)(F)CC3)CC2)=N1
InChIInChI=1S/C21H24ClF4N5O3S/c1-29-12-18(28-29)35(33,34)31-8-6-30(7-9-31)20(2-4-21(25,26)5-3-20)13-27-19(32)14-10-16(23)17(24)11-15(14)22/h10-11H,1-9,12-13H2/p+1
InChIKeyZKKKLOAGUYMZJJ-UHFFFAOYSA-O
MW538.98 g/mol
LogP2.28
Rot. Bonds5

About 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide

2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide (PubChem CID 123214031) has the molecular formula C21H25ClF4N5O3S+ and a molecular weight of 538.98 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide
PubChem CID123214031
Molecular FormulaC21H25ClF4N5O3S+
Molecular Weight538.98 g/mol
Exact Mass538.13
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide
SMILESC=[N+]1CC(S(=O)(=O)N2CCN(C3(CNC(=O)c4cc(F)c(F)cc4Cl)CCC(F)(F)CC3)CC2)=N1
InChIInChI=1S/C21H24ClF4N5O3S/c1-29-12-18(28-29)35(33,34)31-8-6-30(7-9-31)20(2-4-21(25,26)5-3-20)13-27-19(32)14-10-16(23)17(24)11-15(14)22/h10-11H,1-9,12-13H2/p+1
InChIKeyZKKKLOAGUYMZJJ-UHFFFAOYSA-O
XLogP2.28
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide (CID 123214031) is 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide is C=[N+]1CC(S(=O)(=O)N2CCN(C3(CNC(=O)c4cc(F)c(F)cc4Cl)CCC(F)(F)CC3)CC2)=N1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide?
The InChIKey is ZKKKLOAGUYMZJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClF4N5O3S/c1-29-12-18(28-29)35(33,34)31-8-6-30(7-9-31)20(2-4-21(25,26)5-3-20)13-27-19(32)14-10-16(23)17(24)11-15(14)22/h10-11H,1-9,12-13H2/p+1.
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide?
2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide has a molecular weight of 538.98 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide is sourced from PubChem (CID 123214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).