2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid

C18H16ClN5O4S — CID 16658407

IUPAC2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12
InChIInChI=1S/C18H16ClN5O4S/c19-15-9-22-17(23-18(20)21)14-8-12(6-7-13(14)15)29(27,28)24(10-16(25)26)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)(H4,20,21,22,23)
InChIKeyBPIQTAJUHXPPEI-UHFFFAOYSA-N
MW433.88 g/mol
LogP2.07
Rot. Bonds6

About 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid

2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid (PubChem CID 16658407) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid
PubChem CID16658407
Molecular FormulaC18H16ClN5O4S
Molecular Weight433.88 g/mol
Exact Mass433.06
IUPAC Name2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12
InChIInChI=1S/C18H16ClN5O4S/c19-15-9-22-17(23-18(20)21)14-8-12(6-7-13(14)15)29(27,28)24(10-16(25)26)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)(H4,20,21,22,23)
InChIKeyBPIQTAJUHXPPEI-UHFFFAOYSA-N
XLogP2.07
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 52.07
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'}

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Related Compounds

Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 24
CID 16657882
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Substituted glycine deriv. 31
CID 16658108

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid?
The IUPAC name of 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid (CID 16658407) is 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid?
The canonical SMILES for 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12.
What is the InChIKey of 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid?
The InChIKey is BPIQTAJUHXPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c19-15-9-22-17(23-18(20)21)14-8-12(6-7-13(14)15)29(27,28)24(10-16(25)26)11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)(H4,20,21,22,23).
What are the key properties of 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid?
2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid has a molecular weight of 433.88 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetic acid is sourced from PubChem (CID 16658407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).