N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide

C18H17FN4O4S — CID 66553090

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-9-7-13(19)8-10-14)15-16(20)23(18(25)21-17(15)24)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,24,25)
InChIKeyNBJLHGBRFRTIKT-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.13
Rot. Bonds5

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 66553090) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID66553090
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-9-7-13(19)8-10-14)15-16(20)23(18(25)21-17(15)24)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,24,25)
InChIKeyNBJLHGBRFRTIKT-UHFFFAOYSA-N
XLogP1.13
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 66553086
N-(6-Amino-1-(4-Bromobenzyl)-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 124201623
RmlA-IN-2
CID 154572775
N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 154572790
N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 162668326
N-[(4-cyanophenyl)methyl]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 162674957
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbutane-1-Sulfonamide
CID 66553089
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N,3-Dimethylbenzenesulfonamide
CID 66553091
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-ethylpyrimidine-2,4-dione
CID 2466927
N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2997535
N-[1-(4-Fluoro-benzyl)-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl]-4-methyl-benzenesulfonamide
CID 3231716
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
CID 4001122

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 66553090) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide is CN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is NBJLHGBRFRTIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-9-7-13(19)8-10-14)15-16(20)23(18(25)21-17(15)24)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,24,25).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 404.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 66553090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).