3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide

C14H16N4O3S — CID 10639415

IUPAC3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide
SMILESCNC(=O)C#Cc1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C14H16N4O3S/c1-9(2)22(20,21)18-12-8-10(5-7-13(19)16-3)4-6-11(12)17-14(18)15/h4,6,8-9H,1-3H3,(H2,15,17)(H,16,19)
InChIKeyFZVYHBDXWQXBNG-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.30
Rot. Bonds2

About 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide

3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide (PubChem CID 10639415) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide.

Molecular Properties

Compound Name3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide
PubChem CID10639415
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide
SMILESCNC(=O)C#Cc1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C14H16N4O3S/c1-9(2)22(20,21)18-12-8-10(5-7-13(19)16-3)4-6-11(12)17-14(18)15/h4,6,8-9H,1-3H3,(H2,15,17)(H,16,19)
InChIKeyFZVYHBDXWQXBNG-UHFFFAOYSA-N
XLogP0.30
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide?
The IUPAC name of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide (CID 10639415) is 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide.
What is the SMILES notation for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide?
The canonical SMILES for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide is CNC(=O)C#Cc1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide?
The InChIKey is FZVYHBDXWQXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(2)22(20,21)18-12-8-10(5-7-13(19)16-3)4-6-11(12)17-14(18)15/h4,6,8-9H,1-3H3,(H2,15,17)(H,16,19).
What are the key properties of 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide?
3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide has a molecular weight of 320.37 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide is sourced from PubChem (CID 10639415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).