[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium

C25H23FN6O4S+2 — CID 117071845

IUPAC[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1
InChIInChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)/p+2
InChIKeyCVYPHGJZNLYSHQ-UHFFFAOYSA-P
MW522.56 g/mol
LogP0.53
Rot. Bonds9

About [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium

[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium (PubChem CID 117071845) has the molecular formula C25H23FN6O4S+2 and a molecular weight of 522.56 g/mol. Its IUPAC name is [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium
PubChem CID117071845
Molecular FormulaC25H23FN6O4S+2
Molecular Weight522.56 g/mol
Exact Mass522.15
IUPAC Name[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1
InChIInChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)/p+2
InChIKeyCVYPHGJZNLYSHQ-UHFFFAOYSA-P
XLogP0.53
TPSA180.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium (CID 117071845) is [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium is NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1.
What is the InChIKey of [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium?
The InChIKey is CVYPHGJZNLYSHQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)/p+2.
What are the key properties of [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium?
[amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium has a molecular weight of 522.56 g/mol, XLogP of 0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[6-[4-[amino(azaniumylidene)methyl]phenoxy]-3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]phenyl]methylidene]azanium is sourced from PubChem (CID 117071845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).