2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide

C19H18ClN3O5S2 — CID 3948996

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18ClN3O5S2/c20-14-6-5-13(11-17(14)30(25,26)23-7-9-27-10-8-23)21-18(24)12-29-19-22-15-3-1-2-4-16(15)28-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyWNNUQAAWMQTRMX-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.23
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3948996) has the molecular formula C19H18ClN3O5S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3948996
Molecular FormulaC19H18ClN3O5S2
Molecular Weight467.96 g/mol
Exact Mass467.04
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18ClN3O5S2/c20-14-6-5-13(11-17(14)30(25,26)23-7-9-27-10-8-23)21-18(24)12-29-19-22-15-3-1-2-4-16(15)28-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyWNNUQAAWMQTRMX-UHFFFAOYSA-N
XLogP3.23
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
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CID 1219106
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2480101
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55518314
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3947415
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4054605
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 42899066
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4835487
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylsulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3948996) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is WNNUQAAWMQTRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S2/c20-14-6-5-13(11-17(14)30(25,26)23-7-9-27-10-8-23)21-18(24)12-29-19-22-15-3-1-2-4-16(15)28-19/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 467.96 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3948996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).