N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide

C20H22ClN3O4S2 — CID 2340845

IUPACN-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1
InChIInChI=1S/C20H22ClN3O4S2/c1-4-24(5-2)30(26,27)14-7-9-18-17(11-14)23-20(28-18)29-12-19(25)22-16-8-6-13(3)10-15(16)21/h6-11H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyDTXUFFRWAZHGCE-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.55
Rot. Bonds8

About N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide (PubChem CID 2340845) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
PubChem CID2340845
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1
InChIInChI=1S/C20H22ClN3O4S2/c1-4-24(5-2)30(26,27)14-7-9-18-17(11-14)23-20(28-18)29-12-19(25)22-16-8-6-13(3)10-15(16)21/h6-11H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyDTXUFFRWAZHGCE-UHFFFAOYSA-N
XLogP4.55
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 23932573
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25043575
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2352833
2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(diethylsulfamoyl)phenyl]acetamide
CID 4549177

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide (CID 2340845) is N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The InChIKey is DTXUFFRWAZHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-4-24(5-2)30(26,27)14-7-9-18-17(11-14)23-20(28-18)29-12-19(25)22-16-8-6-13(3)10-15(16)21/h6-11H,4-5,12H2,1-3H3,(H,22,25).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide has a molecular weight of 468.00 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2340845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).