N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide

C17H15BrN2O3S2 — CID 166331460

IUPACN-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)NC(=O)c2nsc3ccc(C)cc23)c(Br)c1
InChIInChI=1S/C17H15BrN2O3S2/c1-10-4-6-15-13(7-10)16(19-24-15)17(21)20-25(22,23)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPGDRUAJJHLAWRZ-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.94
Rot. Bonds4

About N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide

N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide (PubChem CID 166331460) has the molecular formula C17H15BrN2O3S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide
PubChem CID166331460
Molecular FormulaC17H15BrN2O3S2
Molecular Weight439.36 g/mol
Exact Mass437.97
IUPAC NameN-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)NC(=O)c2nsc3ccc(C)cc23)c(Br)c1
InChIInChI=1S/C17H15BrN2O3S2/c1-10-4-6-15-13(7-10)16(19-24-15)17(21)20-25(22,23)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPGDRUAJJHLAWRZ-UHFFFAOYSA-N
XLogP3.94
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide (CID 166331460) is N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide is Cc1ccc(CS(=O)(=O)NC(=O)c2nsc3ccc(C)cc23)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is PGDRUAJJHLAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S2/c1-10-4-6-15-13(7-10)16(19-24-15)17(21)20-25(22,23)9-12-5-3-11(2)8-14(12)18/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 439.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methylsulfonyl]-5-methyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166331460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).