N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide

C16H17FN2O4S — CID 20696859

IUPACN-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
SMILESCC(=O)CC(=O)c1cc(NS(C)(=O)=O)cn1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-11(20)7-16(21)15-8-14(18-24(2,22)23)10-19(15)9-12-3-5-13(17)6-4-12/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyUVDRGKFHYCPOCD-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.21
Rot. Bonds7

About N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide

N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide (PubChem CID 20696859) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
PubChem CID20696859
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide
SMILESCC(=O)CC(=O)c1cc(NS(C)(=O)=O)cn1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-11(20)7-16(21)15-8-14(18-24(2,22)23)10-19(15)9-12-3-5-13(17)6-4-12/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyUVDRGKFHYCPOCD-UHFFFAOYSA-N
XLogP2.21
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide (CID 20696859) is N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide is CC(=O)CC(=O)c1cc(NS(C)(=O)=O)cn1Cc1ccc(F)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide?
The InChIKey is UVDRGKFHYCPOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-11(20)7-16(21)15-8-14(18-24(2,22)23)10-19(15)9-12-3-5-13(17)6-4-12/h3-6,8,10,18H,7,9H2,1-2H3.
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide?
N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide has a molecular weight of 352.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutanoyl)pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 20696859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).