4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid

C21H20ClN3O7S — CID 18753584

IUPAC4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
SMILESCN(C(CCn1c(=O)cc(Cl)[nH]c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H20ClN3O7S/c1-24(17(20(27)28)11-12-25-19(26)13-18(22)23-21(25)29)33(30,31)16-9-7-15(8-10-16)32-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,23,29)(H,27,28)
InChIKeyKMIOHSSGOCMBNN-UHFFFAOYSA-N
MW493.93 g/mol
LogP2.15
Rot. Bonds9

About 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid

4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid (PubChem CID 18753584) has the molecular formula C21H20ClN3O7S and a molecular weight of 493.93 g/mol. Its IUPAC name is 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
PubChem CID18753584
Molecular FormulaC21H20ClN3O7S
Molecular Weight493.93 g/mol
Exact Mass493.07
IUPAC Name4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
SMILESCN(C(CCn1c(=O)cc(Cl)[nH]c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H20ClN3O7S/c1-24(17(20(27)28)11-12-25-19(26)13-18(22)23-21(25)29)33(30,31)16-9-7-15(8-10-16)32-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,23,29)(H,27,28)
InChIKeyKMIOHSSGOCMBNN-UHFFFAOYSA-N
XLogP2.15
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753587
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 18753607
N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18753647
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 18753553
4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
CID 10119104
N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide
CID 90719102
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide
CID 90849821
4-[(2,4-dioxopyrimidin-1-yl)methylsulfanyl]-N-hydroxy-3-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 10279637
2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid
CID 174488249

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid (CID 18753584) is 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid is CN(C(CCn1c(=O)cc(Cl)[nH]c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The InChIKey is KMIOHSSGOCMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S/c1-24(17(20(27)28)11-12-25-19(26)13-18(22)23-21(25)29)33(30,31)16-9-7-15(8-10-16)32-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid has a molecular weight of 493.93 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 18753584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).