N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C25H29ClN4O4S2 — CID 16542603

IUPACN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1
InChIInChI=1S/C25H29ClN4O4S2/c1-3-29(4-2)36(33,34)18-13-14-20(26)22(15-18)27-23(31)16-35-25-28-21-12-8-7-11-19(21)24(32)30(25)17-9-5-6-10-17/h7-8,11-15,17H,3-6,9-10,16H2,1-2H3,(H,27,31)
InChIKeyPFJVHAZESWJRIF-UHFFFAOYSA-N
MW549.12 g/mol
LogP4.93
Rot. Bonds9

About N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 16542603) has the molecular formula C25H29ClN4O4S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID16542603
Molecular FormulaC25H29ClN4O4S2
Molecular Weight549.12 g/mol
Exact Mass548.13
IUPAC NameN-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1
InChIInChI=1S/C25H29ClN4O4S2/c1-3-29(4-2)36(33,34)18-13-14-20(26)22(15-18)27-23(31)16-35-25-28-21-12-8-7-11-19(21)24(32)30(25)17-9-5-6-10-17/h7-8,11-15,17H,3-6,9-10,16H2,1-2H3,(H,27,31)
InChIKeyPFJVHAZESWJRIF-UHFFFAOYSA-N
XLogP4.93
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55379148
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 112785733
N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979776
N-(4-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980194
ethyl 4-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 4581851
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4172431
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 7988471
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1071921
N-butyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3245927
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 7988602

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 16542603) is N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c1.
What is the InChIKey of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is PFJVHAZESWJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S2/c1-3-29(4-2)36(33,34)18-13-14-20(26)22(15-18)27-23(31)16-35-25-28-21-12-8-7-11-19(21)24(32)30(25)17-9-5-6-10-17/h7-8,11-15,17H,3-6,9-10,16H2,1-2H3,(H,27,31).
What are the key properties of N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 549.12 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).