N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

C22H23ClN2O5S — CID 21094196

IUPACN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-31(27,28)17-5-2-15(3-6-17)18(12-14-8-10-29-11-9-14)21(26)25-22-24-19-13-16(23)4-7-20(19)30-22/h2-7,13-14,18H,8-12H2,1H3,(H,24,25,26)
InChIKeyPFTNBNKKQKHXPN-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.42
Rot. Bonds6

About N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide

N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (PubChem CID 21094196) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
PubChem CID21094196
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC NameN-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-31(27,28)17-5-2-15(3-6-17)18(12-14-8-10-29-11-9-14)21(26)25-22-24-19-13-16(23)4-7-20(19)30-22/h2-7,13-14,18H,8-12H2,1H3,(H,24,25,26)
InChIKeyPFTNBNKKQKHXPN-UHFFFAOYSA-N
XLogP4.42
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide (CID 21094196) is N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is PFTNBNKKQKHXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-31(27,28)17-5-2-15(3-6-17)18(12-14-8-10-29-11-9-14)21(26)25-22-24-19-13-16(23)4-7-20(19)30-22/h2-7,13-14,18H,8-12H2,1H3,(H,24,25,26).
What are the key properties of N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 462.96 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 21094196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).