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

C16H21N3O4S — CID 67022106

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O4S/c1-2-14(13-7-4-3-5-8-13)18-24(22,23)12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21)/t14-/m1/s1
InChIKeyIDDBOTDZAYOCHP-CQSZACIVSA-N
MW351.43 g/mol
LogP1.00
Rot. Bonds8

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

3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide (PubChem CID 67022106) 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-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
PubChem CID67022106
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O4S/c1-2-14(13-7-4-3-5-8-13)18-24(22,23)12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21)/t14-/m1/s1
InChIKeyIDDBOTDZAYOCHP-CQSZACIVSA-N
XLogP1.00
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide (CID 67022106) is 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide is CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
The InChIKey is IDDBOTDZAYOCHP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-14(13-7-4-3-5-8-13)18-24(22,23)12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21)/t14-/m1/s1.
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-phenylpropyl]propane-1-sulfonamide has a molecular weight of 351.43 g/mol, XLogP of 1.00, 8 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-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67022106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).