N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide

C21H16N2O4S — CID 7267030

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H16N2O4S/c1-28(25,26)19-9-5-2-6-16(19)20(24)22-15-12-10-14(11-13-15)21-23-17-7-3-4-8-18(17)27-21/h2-13H,1H3,(H,22,24)
InChIKeyQQDUNWUZNUNIOY-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.15
Rot. Bonds4

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide (PubChem CID 7267030) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide
PubChem CID7267030
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H16N2O4S/c1-28(25,26)19-9-5-2-6-16(19)20(24)22-15-12-10-14(11-13-15)21-23-17-7-3-4-8-18(17)27-21/h2-13H,1H3,(H,22,24)
InChIKeyQQDUNWUZNUNIOY-UHFFFAOYSA-N
XLogP4.15
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide (CID 7267030) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide?
The InChIKey is QQDUNWUZNUNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28(25,26)19-9-5-2-6-16(19)20(24)22-15-12-10-14(11-13-15)21-23-17-7-3-4-8-18(17)27-21/h2-13H,1H3,(H,22,24).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide has a molecular weight of 392.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 7267030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).