2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide

C13H20N4O3S — CID 68795343

IUPAC2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide
SMILES[H]/N=C(\N)N(C(CCC)C(N)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N4O3S/c1-3-4-11(12(14)18)17(13(15)16)21(19,20)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3,(H2,14,18)(H3,15,16)
InChIKeyPRLWBIPJYBOLAS-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.53
Rot. Bonds6

About 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide

2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 68795343) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID68795343
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide
SMILES[H]/N=C(\N)N(C(CCC)C(N)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N4O3S/c1-3-4-11(12(14)18)17(13(15)16)21(19,20)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3,(H2,14,18)(H3,15,16)
InChIKeyPRLWBIPJYBOLAS-UHFFFAOYSA-N
XLogP0.53
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide (CID 68795343) is 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide is [H]/N=C(\N)N(C(CCC)C(N)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is PRLWBIPJYBOLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-4-11(12(14)18)17(13(15)16)21(19,20)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3,(H2,14,18)(H3,15,16).
What are the key properties of 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide?
2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 312.40 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 68795343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).