3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide

C20H22ClN3O5S — CID 17308490

IUPAC3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-3-23(4-2)30(27,28)16-8-6-15(7-9-16)22-19(25)11-12-24-17-10-5-14(21)13-18(17)29-20(24)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,25)
InChIKeyTZZMEIMXHSGXGV-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.31
Rot. Bonds8

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide (PubChem CID 17308490) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
PubChem CID17308490
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-3-23(4-2)30(27,28)16-8-6-15(7-9-16)22-19(25)11-12-24-17-10-5-14(21)13-18(17)29-20(24)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,25)
InChIKeyTZZMEIMXHSGXGV-UHFFFAOYSA-N
XLogP3.31
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]propanamide
CID 16565987
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CID 9225411
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841
2-[6-(diethylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 19260066
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 18151405
3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259716
ethyl 3-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9228382
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide (CID 17308490) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide?
The InChIKey is TZZMEIMXHSGXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-23(4-2)30(27,28)16-8-6-15(7-9-16)22-19(25)11-12-24-17-10-5-14(21)13-18(17)29-20(24)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,25).
What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide?
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide has a molecular weight of 451.93 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 17308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).