N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide

C14H20FNO3S — CID 4148316

IUPACN-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCCCCNC(=O)CCS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-3-9-16-14(17)8-10-20(18,19)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyMTZVBFJGDUTSMN-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.05
Rot. Bonds8

About N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide

N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide (PubChem CID 4148316) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
PubChem CID4148316
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC NameN-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCCCCNC(=O)CCS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-3-9-16-14(17)8-10-20(18,19)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyMTZVBFJGDUTSMN-UHFFFAOYSA-N
XLogP2.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-[(2-fluorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide (CID 4148316) is N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide is CCCCNC(=O)CCS(=O)(=O)Cc1ccccc1F.
What is the InChIKey of N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The InChIKey is MTZVBFJGDUTSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-2-3-9-16-14(17)8-10-20(18,19)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3,(H,16,17).
What are the key properties of N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide has a molecular weight of 301.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 4148316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).