N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide

C17H14BrClN2O3S2 — CID 18586072

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C17H14BrClN2O3S2/c18-13-3-1-4-14-16(13)21-17(25-14)20-15(22)5-2-10-26(23,24)12-8-6-11(19)7-9-12/h1,3-4,6-9H,2,5,10H2,(H,20,21,22)
InChIKeyYEHBRVLIUMXJHK-UHFFFAOYSA-N
MW473.80 g/mol
LogP4.90
Rot. Bonds6

About N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide

N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide (PubChem CID 18586072) has the molecular formula C17H14BrClN2O3S2 and a molecular weight of 473.80 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
PubChem CID18586072
Molecular FormulaC17H14BrClN2O3S2
Molecular Weight473.80 g/mol
Exact Mass471.93
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Br)cccc2s1
InChIInChI=1S/C17H14BrClN2O3S2/c18-13-3-1-4-14-16(13)21-17(25-14)20-15(22)5-2-10-26(23,24)12-8-6-11(19)7-9-12/h1,3-4,6-9H,2,5,10H2,(H,20,21,22)
InChIKeyYEHBRVLIUMXJHK-UHFFFAOYSA-N
XLogP4.90
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140
4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
CID 41319585
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
CID 43989383
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544064
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide (CID 18586072) is N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide is O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(Br)cccc2s1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
The InChIKey is YEHBRVLIUMXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3S2/c18-13-3-1-4-14-16(13)21-17(25-14)20-15(22)5-2-10-26(23,24)12-8-6-11(19)7-9-12/h1,3-4,6-9H,2,5,10H2,(H,20,21,22).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide has a molecular weight of 473.80 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).