2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

C22H17N3O4S2 — CID 2347046

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C22H17N3O4S2/c1-28-20-5-3-2-4-18(20)25-31(26,27)17-10-11-21-19(12-17)24-22(29-21)30-14-16-8-6-15(13-23)7-9-16/h2-12,25H,14H2,1H3
InChIKeyWHTITULTEDXNBO-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.80
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 2347046) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID2347046
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1
InChIInChI=1S/C22H17N3O4S2/c1-28-20-5-3-2-4-18(20)25-31(26,27)17-10-11-21-19(12-17)24-22(29-21)30-14-16-8-6-15(13-23)7-9-16/h2-12,25H,14H2,1H3
InChIKeyWHTITULTEDXNBO-UHFFFAOYSA-N
XLogP4.80
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 2347046) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is WHTITULTEDXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-28-20-5-3-2-4-18(20)25-31(26,27)17-10-11-21-19(12-17)24-22(29-21)30-14-16-8-6-15(13-23)7-9-16/h2-12,25H,14H2,1H3.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 451.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2347046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).