N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide

C14H22N2O3S — CID 4141819

IUPACN-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-3-4-10-15-14(17)9-11-16-20(18,19)13-7-5-12(2)6-8-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,15,17)
InChIKeyHFEZHIHPHROQJK-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.58
Rot. Bonds8

About N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide

N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 4141819) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID4141819
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22N2O3S/c1-3-4-10-15-14(17)9-11-16-20(18,19)13-7-5-12(2)6-8-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,15,17)
InChIKeyHFEZHIHPHROQJK-UHFFFAOYSA-N
XLogP1.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 4141819) is N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide is CCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is HFEZHIHPHROQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-4-10-15-14(17)9-11-16-20(18,19)13-7-5-12(2)6-8-13/h5-8,16H,3-4,9-11H2,1-2H3,(H,15,17).
What are the key properties of N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide?
N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 298.41 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 4141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).