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

C22H25N3O5S — CID 67022128

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c1-17-8-5-6-11-19(17)21(18-9-3-2-4-10-18)24-31(28,29)15-7-14-30-16-25-13-12-20(26)23-22(25)27/h2-6,8-13,21,24H,7,14-16H2,1H3,(H,23,26,27)
InChIKeyMXVBGEURZJAHLF-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.92
Rot. Bonds10

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

3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide (PubChem CID 67022128) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide
PubChem CID67022128
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c1-17-8-5-6-11-19(17)21(18-9-3-2-4-10-18)24-31(28,29)15-7-14-30-16-25-13-12-20(26)23-22(25)27/h2-6,8-13,21,24H,7,14-16H2,1H3,(H,23,26,27)
InChIKeyMXVBGEURZJAHLF-UHFFFAOYSA-N
XLogP1.92
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 141353229
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide
CID 44544760
1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218290
1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218183
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[(1R)-1-[3-(2,2-difluoroethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53232835
1-(4-methylphenyl)-N-[(R)-(2-methylphenyl)-phenylmethyl]methanesulfonamide
CID 28573215
2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate
CID 70686348
1-(2-fluorophenyl)-N-[(S)-(2-methylphenyl)-phenylmethyl]methanesulfonamide
CID 92683979
1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione
CID 135220387
N-[3-[3-(cyclopropylmethoxy)phenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67022059

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide (CID 67022128) is 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide is Cc1ccccc1C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide?
The InChIKey is MXVBGEURZJAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-17-8-5-6-11-19(17)21(18-9-3-2-4-10-18)24-31(28,29)15-7-14-30-16-25-13-12-20(26)23-22(25)27/h2-6,8-13,21,24H,7,14-16H2,1H3,(H,23,26,27).
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide?
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide is sourced from PubChem (CID 67022128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).