5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione

C21H26N2O4S — CID 11704090

IUPAC5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
SMILESCCCCCCCCC#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O4S/c1-3-4-5-6-7-8-9-10-11-18-16-23(21(25)22-20(18)24)28(26,27)19-14-12-17(2)13-15-19/h12-16H,3-9H2,1-2H3,(H,22,24,25)
InChIKeyRDINIXPZAGAXDO-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.18
Rot. Bonds8

About 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione

5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione (PubChem CID 11704090) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
PubChem CID11704090
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
SMILESCCCCCCCCC#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O4S/c1-3-4-5-6-7-8-9-10-11-18-16-23(21(25)22-20(18)24)28(26,27)19-14-12-17(2)13-15-19/h12-16H,3-9H2,1-2H3,(H,22,24,25)
InChIKeyRDINIXPZAGAXDO-UHFFFAOYSA-N
XLogP3.18
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
CID 562851
1-(4-butoxyphenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
CID 3064714
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
5-dec-1-ynyl-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16748013
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione
CID 56957373
5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16747878
1,2-bis(oct-1-ynyl)benzene
CID 11087701

Frequently Asked Questions

What is the IUPAC name of 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione?
The IUPAC name of 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione (CID 11704090) is 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione.
What is the SMILES notation for 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione?
The canonical SMILES for 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione is CCCCCCCCC#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione?
The InChIKey is RDINIXPZAGAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-4-5-6-7-8-9-10-11-18-16-23(21(25)22-20(18)24)28(26,27)19-14-12-17(2)13-15-19/h12-16H,3-9H2,1-2H3,(H,22,24,25).
What are the key properties of 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione?
5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione is sourced from PubChem (CID 11704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).