1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide

C22H17N3O3S2 — CID 72719865

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)sc2c1
InChIInChI=1S/C22H17N3O3S2/c1-14-6-11-18-21(12-14)29-22(23-18)15-7-9-16(10-8-15)25-30(26,27)13-19-17-4-2-3-5-20(17)28-24-19/h2-12,25H,13H2,1H3
InChIKeyIOWNTNULCASIQD-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.35
Rot. Bonds5

About 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide (PubChem CID 72719865) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide
PubChem CID72719865
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide
SMILESCc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)sc2c1
InChIInChI=1S/C22H17N3O3S2/c1-14-6-11-18-21(12-14)29-22(23-18)15-7-9-16(10-8-15)25-30(26,27)13-19-17-4-2-3-5-20(17)28-24-19/h2-12,25H,13H2,1H3
InChIKeyIOWNTNULCASIQD-UHFFFAOYSA-N
XLogP5.35
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide (CID 72719865) is 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide is Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4noc5ccccc45)cc3)sc2c1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide?
The InChIKey is IOWNTNULCASIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-14-6-11-18-21(12-14)29-22(23-18)15-7-9-16(10-8-15)25-30(26,27)13-19-17-4-2-3-5-20(17)28-24-19/h2-12,25H,13H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 72719865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).