N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide

C20H29N7O2S — CID 144893497

IUPACN,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(N)nc2)ccc(CCC2CCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C20H29N7O2S/c21-17-11-9-15(12-25-17)16-10-8-14(7-6-13-4-2-1-3-5-13)19(30(24,28)29)18(16)20(26-22)27-23/h8-13H,1-7,22-23H2,(H2,21,25)(H,26,27)(H2,24,28,29)
InChIKeyHNYXNILGZOZBMY-UHFFFAOYSA-N
MW431.57 g/mol
LogP1.57
Rot. Bonds6

About N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide

N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide (PubChem CID 144893497) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide
PubChem CID144893497
Molecular FormulaC20H29N7O2S
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC NameN,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(N)nc2)ccc(CCC2CCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C20H29N7O2S/c21-17-11-9-15(12-25-17)16-10-8-14(7-6-13-4-2-1-3-5-13)19(30(24,28)29)18(16)20(26-22)27-23/h8-13H,1-7,22-23H2,(H2,21,25)(H,26,27)(H2,24,28,29)
InChIKeyHNYXNILGZOZBMY-UHFFFAOYSA-N
XLogP1.57
TPSA175.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide (CID 144893497) is N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide is N/N=C(\NN)c1c(-c2ccc(N)nc2)ccc(CCC2CCCCC2)c1S(N)(=O)=O.
What is the InChIKey of N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide?
The InChIKey is HNYXNILGZOZBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c21-17-11-9-15(12-25-17)16-10-8-14(7-6-13-4-2-1-3-5-13)19(30(24,28)29)18(16)20(26-22)27-23/h8-13H,1-7,22-23H2,(H2,21,25)(H,26,27)(H2,24,28,29).
What are the key properties of N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide?
N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide has a molecular weight of 431.57 g/mol, XLogP of 1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-6-(6-amino-3-pyridinyl)-3-(2-cyclohexylethyl)-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 144893497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).