4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide

C17H15BrN2O3S2 — CID 16823694

IUPAC4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H15BrN2O3S2/c18-12-8-9-14-15(11-12)24-17(19-14)20-16(21)7-4-10-25(22,23)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20,21)
InChIKeyOEZLIKMAHAKHDY-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.25
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide

4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide (PubChem CID 16823694) has the molecular formula C17H15BrN2O3S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
PubChem CID16823694
Molecular FormulaC17H15BrN2O3S2
Molecular Weight439.36 g/mol
Exact Mass437.97
IUPAC Name4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H15BrN2O3S2/c18-12-8-9-14-15(11-12)24-17(19-14)20-16(21)7-4-10-25(22,23)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20,21)
InChIKeyOEZLIKMAHAKHDY-UHFFFAOYSA-N
XLogP4.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
4-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823704
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 19584138
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
CID 20968977

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide (CID 16823694) is 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is OEZLIKMAHAKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S2/c18-12-8-9-14-15(11-12)24-17(19-14)20-16(21)7-4-10-25(22,23)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20,21).
What are the key properties of 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide?
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 439.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16823694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).