3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide

C16H21N3O4S — CID 44544760

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1ccccc1[C@@H](C)NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O4S/c1-12-6-3-4-7-14(12)13(2)18-24(22,23)11-5-9-19-10-8-15(20)17-16(19)21/h3-4,6-8,10,13,18H,5,9,11H2,1-2H3,(H,17,20,21)/t13-/m1/s1
InChIKeyZCMLBOMEMDVRRC-CYBMUJFWSA-N
MW351.43 g/mol
LogP0.92
Rot. Bonds7

About 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide

3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 44544760) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide
PubChem CID44544760
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1ccccc1[C@@H](C)NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H21N3O4S/c1-12-6-3-4-7-14(12)13(2)18-24(22,23)11-5-9-19-10-8-15(20)17-16(19)21/h3-4,6-8,10,13,18H,5,9,11H2,1-2H3,(H,17,20,21)/t13-/m1/s1
InChIKeyZCMLBOMEMDVRRC-CYBMUJFWSA-N
XLogP0.92
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide
CID 67022128
1-[3-[(2R)-2-(2-bromophenyl)propyl]sulfonylpropyl]pyrimidine-2,4-dione
CID 58218130
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 63810428
3-(2,4-dioxopyrimidin-1-yl)-N-methoxy-N-[(1R)-1-phenylethyl]propane-1-sulfonamide
CID 44544654
1-[3-[2-[(1S)-1-phenylethyl]hydrazinyl]propyl]pyrimidine-2,4-dione
CID 142399923
1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
CID 135219931
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
3-(2,4-dioxopyrimidin-1-yl)-N-[(1S)-1-phenylethyl]propane-1-sulfinamide
CID 135219919
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
2-[1-(2-methylphenyl)ethylsulfamoyl]acetic acid
CID 43361953

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide (CID 44544760) is 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide is Cc1ccccc1[C@@H](C)NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is ZCMLBOMEMDVRRC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-12-6-3-4-7-14(12)13(2)18-24(22,23)11-5-9-19-10-8-15(20)17-16(19)21/h3-4,6-8,10,13,18H,5,9,11H2,1-2H3,(H,17,20,21)/t13-/m1/s1.
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 44544760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).