1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine

C19H23ClF3N7O2S — CID 129044137

IUPAC1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine
SMILESC=C(N)NN/C(N)=N/c1cc(Cl)c(-c2ccc(S(=O)(=O)NC(C)(C)C)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H23ClF3N7O2S/c1-10(24)28-29-17(25)27-12-7-13(19(21,22)23)16(14(20)8-12)11-5-6-15(26-9-11)33(31,32)30-18(2,3)4/h5-9,28,30H,1,24H2,2-4H3,(H3,25,27,29)
InChIKeyCDEDRMCNEHVIHJ-UHFFFAOYSA-N
MW505.95 g/mol
LogP2.97
Rot. Bonds6

About 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine

1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 129044137) has the molecular formula C19H23ClF3N7O2S and a molecular weight of 505.95 g/mol. Its IUPAC name is 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine
PubChem CID129044137
Molecular FormulaC19H23ClF3N7O2S
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Name1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine
SMILESC=C(N)NN/C(N)=N/c1cc(Cl)c(-c2ccc(S(=O)(=O)NC(C)(C)C)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H23ClF3N7O2S/c1-10(24)28-29-17(25)27-12-7-13(19(21,22)23)16(14(20)8-12)11-5-6-15(26-9-11)33(31,32)30-18(2,3)4/h5-9,28,30H,1,24H2,2-4H3,(H3,25,27,29)
InChIKeyCDEDRMCNEHVIHJ-UHFFFAOYSA-N
XLogP2.97
TPSA147.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine (CID 129044137) is 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine is C=C(N)NN/C(N)=N/c1cc(Cl)c(-c2ccc(S(=O)(=O)NC(C)(C)C)nc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is CDEDRMCNEHVIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N7O2S/c1-10(24)28-29-17(25)27-12-7-13(19(21,22)23)16(14(20)8-12)11-5-6-15(26-9-11)33(31,32)30-18(2,3)4/h5-9,28,30H,1,24H2,2-4H3,(H3,25,27,29).
What are the key properties of 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine?
1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 505.95 g/mol, XLogP of 2.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 129044137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).