N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide

C25H23ClN4O7S — CID 90719102

IUPACN-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide
SMILESCN(O)CC(=O)N(CCn1c(=O)[nH]c2ccccc2c1=O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O7S/c1-28(34)16-23(31)30(14-13-29-24(32)21-7-2-3-8-22(21)27-25(29)33)38(35,36)20-11-9-18(10-12-20)37-19-6-4-5-17(26)15-19/h2-12,15,34H,13-14,16H2,1H3,(H,27,33)
InChIKeyBTYVBGQTQOYIEL-UHFFFAOYSA-N
MW559.00 g/mol
LogP2.67
Rot. Bonds9

About N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide

N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide (PubChem CID 90719102) has the molecular formula C25H23ClN4O7S and a molecular weight of 559.00 g/mol. Its IUPAC name is N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide
PubChem CID90719102
Molecular FormulaC25H23ClN4O7S
Molecular Weight559.00 g/mol
Exact Mass558.10
IUPAC NameN-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide
SMILESCN(O)CC(=O)N(CCn1c(=O)[nH]c2ccccc2c1=O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O7S/c1-28(34)16-23(31)30(14-13-29-24(32)21-7-2-3-8-22(21)27-25(29)33)38(35,36)20-11-9-18(10-12-20)37-19-6-4-5-17(26)15-19/h2-12,15,34H,13-14,16H2,1H3,(H,27,33)
InChIKeyBTYVBGQTQOYIEL-UHFFFAOYSA-N
XLogP2.67
TPSA142.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.00
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide?
The IUPAC name of N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide (CID 90719102) is N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide.
What is the SMILES notation for N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide?
The canonical SMILES for N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide is CN(O)CC(=O)N(CCn1c(=O)[nH]c2ccccc2c1=O)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide?
The InChIKey is BTYVBGQTQOYIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O7S/c1-28(34)16-23(31)30(14-13-29-24(32)21-7-2-3-8-22(21)27-25(29)33)38(35,36)20-11-9-18(10-12-20)37-19-6-4-5-17(26)15-19/h2-12,15,34H,13-14,16H2,1H3,(H,27,33).
What are the key properties of N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide?
N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide has a molecular weight of 559.00 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenoxy)phenyl]sulfonyl-N-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-2-[hydroxy(methyl)amino]acetamide is sourced from PubChem (CID 90719102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).