N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide

C21H20ClFN4O4S2 — CID 123910227

IUPACN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(S(C)(=O)=O)S(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C21H20ClFN4O4S2/c1-4-21(10-5-11-24,15-6-8-16(22)9-7-15)26-19-12-17(23)13-20(18(19)14-25-26)27(32(2,28)29)33(3,30)31/h5-10,12-14H,4H2,1-3H3
InChIKeyCTODNKMGTODVHW-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.79
Rot. Bonds7

About N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide

N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 123910227) has the molecular formula C21H20ClFN4O4S2 and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID123910227
Molecular FormulaC21H20ClFN4O4S2
Molecular Weight511.00 g/mol
Exact Mass510.06
IUPAC NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(S(C)(=O)=O)S(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C21H20ClFN4O4S2/c1-4-21(10-5-11-24,15-6-8-16(22)9-7-15)26-19-12-17(23)13-20(18(19)14-25-26)27(32(2,28)29)33(3,30)31/h5-10,12-14H,4H2,1-3H3
InChIKeyCTODNKMGTODVHW-UHFFFAOYSA-N
XLogP3.79
TPSA113.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(4-chlorophenyl)pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 155511242
US11787780, Example 142
CID 166916284
US11787780, Example 222
CID 166916653
N-[1-[2-(4-chlorophenyl)-1-cyanobutan-2-yl]-6-fluoroindol-4-yl]methanesulfonamide
CID 57523880
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 57523966
(E)-4-(4-amino-6-fluoroindazol-1-yl)-4-(4-chlorophenyl)hex-2-enenitrile
CID 57524054
N-[1-[1-cyano-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 57524058
N-[1-[3-(4-chlorophenyl)-1-cyanopentan-3-yl]-6-fluoroindol-4-yl]methanesulfonamide
CID 57524144
N-[1-(1-cyano-3-phenylpentan-3-yl)-6-fluoroindazol-4-yl]methanesulfonamide
CID 57524145
N-[1-[3-(4-chlorophenyl)-1-cyanopentan-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 57524146
N-[1-(1-amino-3-phenylpentan-3-yl)-6-fluoroindazol-4-yl]methanesulfonamide
CID 68175864
N-[1-[1-amino-3-(4-chlorophenyl)pentan-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 68175866

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide (CID 123910227) is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide is CCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(S(C)(=O)=O)S(C)(=O)=O)cc(F)cc21.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is CTODNKMGTODVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S2/c1-4-21(10-5-11-24,15-6-8-16(22)9-7-15)26-19-12-17(23)13-20(18(19)14-25-26)27(32(2,28)29)33(3,30)31/h5-10,12-14H,4H2,1-3H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide?
N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 123910227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).