1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione

C17H21N3O4S — CID 127364685

IUPAC1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCCCCc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O4S/c1-18-12-15(16(21)19(2)17(18)22)25(23,24)20-11-7-3-4-8-13-9-5-6-10-14(13)20/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3
InChIKeySKMAAMCZPXYMKP-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.01
Rot. Bonds2

About 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione

1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione (PubChem CID 127364685) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione
PubChem CID127364685
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCCCCc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O4S/c1-18-12-15(16(21)19(2)17(18)22)25(23,24)20-11-7-3-4-8-13-9-5-6-10-14(13)20/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3
InChIKeySKMAAMCZPXYMKP-UHFFFAOYSA-N
XLogP1.01
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
1-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865622
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1H-pyrazol-5-amine
CID 60814697
N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)pyridin-2-amine
CID 100741484
5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 6624044
1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione
CID 60703229
1,3-dimethyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione
CID 7196398
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione (CID 127364685) is 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2CCCCCc3ccccc32)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione?
The InChIKey is SKMAAMCZPXYMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-18-12-15(16(21)19(2)17(18)22)25(23,24)20-11-7-3-4-8-13-9-5-6-10-14(13)20/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione?
1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione has a molecular weight of 363.44 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-ylsulfonyl)pyrimidine-2,4-dione is sourced from PubChem (CID 127364685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).