N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide

C26H30ClN3O5S — CID 15989505

IUPACN-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21
InChIInChI=1S/C26H30ClN3O5S/c1-18-12-13-19(27)16-22(18)28-24(31)17-30-23-11-6-5-10-21(23)25(32)29(26(30)33)14-7-15-36(34,35)20-8-3-2-4-9-20/h5-6,10-13,16,20H,2-4,7-9,14-15,17H2,1H3,(H,28,31)
InChIKeyFFSBNGRYGXLMRE-UHFFFAOYSA-N
MW532.06 g/mol
LogP3.90
Rot. Bonds8

About N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 15989505) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID15989505
Molecular FormulaC26H30ClN3O5S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21
InChIInChI=1S/C26H30ClN3O5S/c1-18-12-13-19(27)16-22(18)28-24(31)17-30-23-11-6-5-10-21(23)25(32)29(26(30)33)14-7-15-36(34,35)20-8-3-2-4-9-20/h5-6,10-13,16,20H,2-4,7-9,14-15,17H2,1H3,(H,28,31)
InChIKeyFFSBNGRYGXLMRE-UHFFFAOYSA-N
XLogP3.90
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide (CID 15989505) is N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is FFSBNGRYGXLMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-18-12-13-19(27)16-22(18)28-24(31)17-30-23-11-6-5-10-21(23)25(32)29(26(30)33)14-7-15-36(34,35)20-8-3-2-4-9-20/h5-6,10-13,16,20H,2-4,7-9,14-15,17H2,1H3,(H,28,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 532.06 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 15989505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).