3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide

C21H30N6O2S — CID 118478590

IUPAC3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide
SMILES[H]/N=C/C(NNC)c1cc(-c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)cnc1N
InChIInChI=1S/C21H30N6O2S/c1-14-8-9-17(30(28,29)27-16-6-4-3-5-7-16)11-18(14)15-10-19(21(23)25-13-15)20(12-22)26-24-2/h8-13,16,20,22,24,26-27H,3-7H2,1-2H3,(H2,23,25)/b22-12+
InChIKeyHIESGNJLCLWWAU-WSDLNYQXSA-N
MW430.58 g/mol
LogP2.66
Rot. Bonds8

About 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide

3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide (PubChem CID 118478590) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide
PubChem CID118478590
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide
SMILES[H]/N=C/C(NNC)c1cc(-c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)cnc1N
InChIInChI=1S/C21H30N6O2S/c1-14-8-9-17(30(28,29)27-16-6-4-3-5-7-16)11-18(14)15-10-19(21(23)25-13-15)20(12-22)26-24-2/h8-13,16,20,22,24,26-27H,3-7H2,1-2H3,(H2,23,25)/b22-12+
InChIKeyHIESGNJLCLWWAU-WSDLNYQXSA-N
XLogP2.66
TPSA132.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide (CID 118478590) is 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide is [H]/N=C/C(NNC)c1cc(-c2cc(S(=O)(=O)NC3CCCCC3)ccc2C)cnc1N.
What is the InChIKey of 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide?
The InChIKey is HIESGNJLCLWWAU-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-14-8-9-17(30(28,29)27-16-6-4-3-5-7-16)11-18(14)15-10-19(21(23)25-13-15)20(12-22)26-24-2/h8-13,16,20,22,24,26-27H,3-7H2,1-2H3,(H2,23,25)/b22-12+.
What are the key properties of 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide?
3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide has a molecular weight of 430.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[2-imino-1-(2-methylhydrazinyl)ethyl]-3-pyridinyl]-N-cyclohexyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 118478590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).