N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide

C31H31F3N6O4S — CID 10240231

IUPACN-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide
SMILESC/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C31H31F3N6O4S/c1-20-6-8-24(9-7-20)27-17-28(31(32,33)34)38-40(27)25-10-12-26(13-11-25)45(43,44)39-30(42)15-14-29(41)37-19-23-5-3-4-22(16-23)18-36-21(2)35/h3-13,16-17H,14-15,18-19H2,1-2H3,(H2,35,36)(H,37,41)(H,39,42)
InChIKeyCZJWHYISNQFZQV-UHFFFAOYSA-N
MW640.69 g/mol
LogP4.65
Rot. Bonds11

About N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide

N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide (PubChem CID 10240231) has the molecular formula C31H31F3N6O4S and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide.

Molecular Properties

Compound NameN-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide
PubChem CID10240231
Molecular FormulaC31H31F3N6O4S
Molecular Weight640.69 g/mol
Exact Mass640.21
IUPAC NameN-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide
SMILESC/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C31H31F3N6O4S/c1-20-6-8-24(9-7-20)27-17-28(31(32,33)34)38-40(27)25-10-12-26(13-11-25)45(43,44)39-30(42)15-14-29(41)37-19-23-5-3-4-22(16-23)18-36-21(2)35/h3-13,16-17H,14-15,18-19H2,1-2H3,(H2,35,36)(H,37,41)(H,39,42)
InChIKeyCZJWHYISNQFZQV-UHFFFAOYSA-N
XLogP4.65
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide?
The IUPAC name of N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide (CID 10240231) is N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide.
What is the SMILES notation for N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide?
The canonical SMILES for N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide is C/C(N)=N\Cc1cccc(CNC(=O)CCC(=O)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)c1.
What is the InChIKey of N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide?
The InChIKey is CZJWHYISNQFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4S/c1-20-6-8-24(9-7-20)27-17-28(31(32,33)34)38-40(27)25-10-12-26(13-11-25)45(43,44)39-30(42)15-14-29(41)37-19-23-5-3-4-22(16-23)18-36-21(2)35/h3-13,16-17H,14-15,18-19H2,1-2H3,(H2,35,36)(H,37,41)(H,39,42).
What are the key properties of N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide?
N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide has a molecular weight of 640.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide is sourced from PubChem (CID 10240231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).