N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide

C17H16BrN3O3S2 — CID 31100943

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3O3S2/c18-12-5-7-13(8-6-12)26(23,24)20-10-9-16(22)19-11-17-21-14-3-1-2-4-15(14)25-17/h1-8,20H,9-11H2,(H,19,22)
InChIKeyGGUXJULLYHEUQS-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.04
Rot. Bonds7

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

N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide (PubChem CID 31100943) has the molecular formula C17H16BrN3O3S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
PubChem CID31100943
Molecular FormulaC17H16BrN3O3S2
Molecular Weight454.37 g/mol
Exact Mass452.98
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3O3S2/c18-12-5-7-13(8-6-12)26(23,24)20-10-9-16(22)19-11-17-21-14-3-1-2-4-15(14)25-17/h1-8,20H,9-11H2,(H,19,22)
InChIKeyGGUXJULLYHEUQS-UHFFFAOYSA-N
XLogP3.04
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
3-[(4-acetylphenyl)sulfonylamino]-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]propanamide
CID 55489306
N-(1-benzofuran-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 60515847
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974
N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 38285048
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide (CID 31100943) is N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide?
The InChIKey is GGUXJULLYHEUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S2/c18-12-5-7-13(8-6-12)26(23,24)20-10-9-16(22)19-11-17-21-14-3-1-2-4-15(14)25-17/h1-8,20H,9-11H2,(H,19,22).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide has a molecular weight of 454.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 31100943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).