2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid

C18H17ClN6O4S — CID 18698349

IUPAC2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12
InChIInChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24)
InChIKeyYZNIBXPXGCOODS-UHFFFAOYSA-N
MW448.89 g/mol
LogP1.46
Rot. Bonds7

About 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid

2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 18698349) has the molecular formula C18H17ClN6O4S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID18698349
Molecular FormulaC18H17ClN6O4S
Molecular Weight448.89 g/mol
Exact Mass448.07
IUPAC Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12
InChIInChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24)
InChIKeyYZNIBXPXGCOODS-UHFFFAOYSA-N
XLogP1.46
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 51.46
H-Bond Donors ≤ 53
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 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid (CID 18698349) is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccn3)cc12.
What is the InChIKey of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is YZNIBXPXGCOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4S/c19-15-8-23-17(24-18(20)21)14-7-12(4-5-13(14)15)30(28,29)25(10-16(26)27)9-11-3-1-2-6-22-11/h1-8H,9-10H2,(H,26,27)(H4,20,21,23,24).
What are the key properties of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 448.89 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 18698349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).