N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

C21H19ClN4O5S — CID 55481048

IUPACN-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
SMILESN#Cc1cc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1Cl
InChIInChI=1S/C21H19ClN4O5S/c22-17-5-3-15(11-14(17)13-23)24-20(27)7-10-26-18-6-4-16(12-19(18)31-21(26)28)32(29,30)25-8-1-2-9-25/h3-6,11-12H,1-2,7-10H2,(H,24,27)
InChIKeyATYBGLWEFPUZRA-UHFFFAOYSA-N
MW474.93 g/mol
LogP2.93
Rot. Bonds6

About N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (PubChem CID 55481048) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
PubChem CID55481048
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC NameN-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
SMILESN#Cc1cc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1Cl
InChIInChI=1S/C21H19ClN4O5S/c22-17-5-3-15(11-14(17)13-23)24-20(27)7-10-26-18-6-4-16(12-19(18)31-21(26)28)32(29,30)25-8-1-2-9-25/h3-6,11-12H,1-2,7-10H2,(H,24,27)
InChIKeyATYBGLWEFPUZRA-UHFFFAOYSA-N
XLogP2.93
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
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2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (CID 55481048) is N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is N#Cc1cc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is ATYBGLWEFPUZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c22-17-5-3-15(11-14(17)13-23)24-20(27)7-10-26-18-6-4-16(12-19(18)31-21(26)28)32(29,30)25-8-1-2-9-25/h3-6,11-12H,1-2,7-10H2,(H,24,27).
What are the key properties of N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 474.93 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-cyanophenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 55481048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).