N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

C17H16BrN3O3S2 — CID 46325536

IUPACN-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(C)cc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C17H16BrN3O3S2/c1-3-15(22)19-17-20-16-10(2)8-12(9-14(16)25-17)21-26(23,24)13-6-4-11(18)5-7-13/h4-9,21H,3H2,1-2H3,(H,19,20,22)
InChIKeyBPIBOWGEGUDDRN-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.52
Rot. Bonds5

About N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325536) has the molecular formula C17H16BrN3O3S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325536
Molecular FormulaC17H16BrN3O3S2
Molecular Weight454.37 g/mol
Exact Mass452.98
IUPAC NameN-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(C)cc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C17H16BrN3O3S2/c1-3-15(22)19-17-20-16-10(2)8-12(9-14(16)25-17)21-26(23,24)13-6-4-11(18)5-7-13/h4-9,21H,3H2,1-2H3,(H,19,20,22)
InChIKeyBPIBOWGEGUDDRN-UHFFFAOYSA-N
XLogP4.52
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(4-ethylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325555
N-[6-[(4-acetylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325564
N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide
CID 46325654
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]acetamide
CID 46325595
N-[4-methoxy-6-[(4-propan-2-ylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325650
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
N-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-2-methoxyacetamide
CID 46291267
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325867
N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325883
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (CID 46325536) is N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2c(C)cc(NS(=O)(=O)c3ccc(Br)cc3)cc2s1.
What is the InChIKey of N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is BPIBOWGEGUDDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S2/c1-3-15(22)19-17-20-16-10(2)8-12(9-14(16)25-17)21-26(23,24)13-6-4-11(18)5-7-13/h4-9,21H,3H2,1-2H3,(H,19,20,22).
What are the key properties of N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 454.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).