methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate

C23H28F3N5O5S — CID 20667108

IUPACmethyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)OC
InChIInChI=1S/C23H28F3N5O5S/c1-3-4-9-37(34,35)31-19(21(33)36-2)10-14-5-7-17(8-6-14)29-20(32)15-11-16(23(24,25)26)13-18(12-15)30-22(27)28/h5-8,11-13,19,31H,3-4,9-10H2,1-2H3,(H,29,32)(H4,27,28,30)
InChIKeyWHTOYWSHSNBNFI-UHFFFAOYSA-N
MW543.57 g/mol
LogP2.67
Rot. Bonds11

About methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate

methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate (PubChem CID 20667108) has the molecular formula C23H28F3N5O5S and a molecular weight of 543.57 g/mol. Its IUPAC name is methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
PubChem CID20667108
Molecular FormulaC23H28F3N5O5S
Molecular Weight543.57 g/mol
Exact Mass543.18
IUPAC Namemethyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)OC
InChIInChI=1S/C23H28F3N5O5S/c1-3-4-9-37(34,35)31-19(21(33)36-2)10-14-5-7-17(8-6-14)29-20(32)15-11-16(23(24,25)26)13-18(12-15)30-22(27)28/h5-8,11-13,19,31H,3-4,9-10H2,1-2H3,(H,29,32)(H4,27,28,30)
InChIKeyWHTOYWSHSNBNFI-UHFFFAOYSA-N
XLogP2.67
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate (CID 20667108) is methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate is CCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
The InChIKey is WHTOYWSHSNBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O5S/c1-3-4-9-37(34,35)31-19(21(33)36-2)10-14-5-7-17(8-6-14)29-20(32)15-11-16(23(24,25)26)13-18(12-15)30-22(27)28/h5-8,11-13,19,31H,3-4,9-10H2,1-2H3,(H,29,32)(H4,27,28,30).
What are the key properties of methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate?
methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate has a molecular weight of 543.57 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylsulfonylamino)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 20667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).