4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide

C15H18N4O7S — CID 90849821

IUPAC4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(O)C(CCn2c(=O)cc[nH]c2=O)C(N)=O)cc1
InChIInChI=1S/C15H18N4O7S/c1-26-10-2-4-11(5-3-10)27(24,25)19(23)12(14(16)21)7-9-18-13(20)6-8-17-15(18)22/h2-6,8,12,23H,7,9H2,1H3,(H2,16,21)(H,17,22)
InChIKeyHSDQUNGLOBQOMO-UHFFFAOYSA-N
MW398.40 g/mol
LogP-1.13
Rot. Bonds8

About 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide

4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide (PubChem CID 90849821) has the molecular formula C15H18N4O7S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide
PubChem CID90849821
Molecular FormulaC15H18N4O7S
Molecular Weight398.40 g/mol
Exact Mass398.09
IUPAC Name4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(O)C(CCn2c(=O)cc[nH]c2=O)C(N)=O)cc1
InChIInChI=1S/C15H18N4O7S/c1-26-10-2-4-11(5-3-10)27(24,25)19(23)12(14(16)21)7-9-18-13(20)6-8-17-15(18)22/h2-6,8,12,23H,7,9H2,1H3,(H2,16,21)(H,17,22)
InChIKeyHSDQUNGLOBQOMO-UHFFFAOYSA-N
XLogP-1.13
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide?
The IUPAC name of 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide (CID 90849821) is 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide?
The canonical SMILES for 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide is COc1ccc(S(=O)(=O)N(O)C(CCn2c(=O)cc[nH]c2=O)C(N)=O)cc1.
What is the InChIKey of 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide?
The InChIKey is HSDQUNGLOBQOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O7S/c1-26-10-2-4-11(5-3-10)27(24,25)19(23)12(14(16)21)7-9-18-13(20)6-8-17-15(18)22/h2-6,8,12,23H,7,9H2,1H3,(H2,16,21)(H,17,22).
What are the key properties of 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide?
4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide has a molecular weight of 398.40 g/mol, XLogP of -1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-pyrimidin-3-yl)-2-[hydroxy-(4-methoxyphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 90849821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).