3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide

C27H31ClF3N5O2S — CID 4098640

IUPAC3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)c1
InChIInChI=1S/C27H31ClF3N5O2S/c1-4-35(5-2)39(37,38)22-12-13-25(34-14-7-6-8-15-34)24(17-22)32-18-23-19(3)33-36(26(23)28)21-11-9-10-20(16-21)27(29,30)31/h9-13,16-18H,4-8,14-15H2,1-3H3/b32-18+
InChIKeySPVHTQOCPMYONY-KCSSXMTESA-N
MW582.09 g/mol
LogP6.62
Rot. Bonds8

About 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide

3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide (PubChem CID 4098640) has the molecular formula C27H31ClF3N5O2S and a molecular weight of 582.09 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide
PubChem CID4098640
Molecular FormulaC27H31ClF3N5O2S
Molecular Weight582.09 g/mol
Exact Mass581.18
IUPAC Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)c1
InChIInChI=1S/C27H31ClF3N5O2S/c1-4-35(5-2)39(37,38)22-12-13-25(34-14-7-6-8-15-34)24(17-22)32-18-23-19(3)33-36(26(23)28)21-11-9-10-20(16-21)27(29,30)31/h9-13,16-18H,4-8,14-15H2,1-3H3/b32-18+
InChIKeySPVHTQOCPMYONY-KCSSXMTESA-N
XLogP6.62
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide (CID 4098640) is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)c1.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide?
The InChIKey is SPVHTQOCPMYONY-KCSSXMTESA-N. The full InChI is InChI=1S/C27H31ClF3N5O2S/c1-4-35(5-2)39(37,38)22-12-13-25(34-14-7-6-8-15-34)24(17-22)32-18-23-19(3)33-36(26(23)28)21-11-9-10-20(16-21)27(29,30)31/h9-13,16-18H,4-8,14-15H2,1-3H3/b32-18+.
What are the key properties of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide?
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide has a molecular weight of 582.09 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N,N-diethyl-4-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 4098640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).