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

C19H24ClN5O4S — CID 18698405

IUPAC2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCCC3)cc12
InChIInChI=1S/C19H24ClN5O4S/c20-16-9-23-18(24-19(21)22)15-8-13(6-7-14(15)16)30(28,29)25(11-17(26)27)10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,26,27)(H4,21,22,23,24)
InChIKeyDUSOHEUFUBHXJJ-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.45
Rot. Bonds7

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

2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid (PubChem CID 18698405) has the molecular formula C19H24ClN5O4S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
PubChem CID18698405
Molecular FormulaC19H24ClN5O4S
Molecular Weight453.95 g/mol
Exact Mass453.12
IUPAC Name2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCCC3)cc12
InChIInChI=1S/C19H24ClN5O4S/c20-16-9-23-18(24-19(21)22)15-8-13(6-7-14(15)16)30(28,29)25(11-17(26)27)10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,26,27)(H4,21,22,23,24)
InChIKeyDUSOHEUFUBHXJJ-UHFFFAOYSA-N
XLogP2.45
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid?
The IUPAC name of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid (CID 18698405) is 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCCC3)cc12.
What is the InChIKey of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid?
The InChIKey is DUSOHEUFUBHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S/c20-16-9-23-18(24-19(21)22)15-8-13(6-7-14(15)16)30(28,29)25(11-17(26)27)10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,26,27)(H4,21,22,23,24).
What are the key properties of 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid?
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid has a molecular weight of 453.95 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid is sourced from PubChem (CID 18698405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).