4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

C11H5Br2ClN2O2S3 — CID 25042715

IUPAC4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2c(Cl)cccc2s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H5Br2ClN2O2S3/c12-5-4-8(20-10(5)13)21(17,18)16-11-15-9-6(14)2-1-3-7(9)19-11/h1-4H,(H,15,16)
InChIKeyDWBPRNOBBWTCPR-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.34
Rot. Bonds3

About 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 25042715) has the molecular formula C11H5Br2ClN2O2S3 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
PubChem CID25042715
Molecular FormulaC11H5Br2ClN2O2S3
Molecular Weight488.64 g/mol
Exact Mass485.76
IUPAC Name4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2c(Cl)cccc2s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H5Br2ClN2O2S3/c12-5-4-8(20-10(5)13)21(17,18)16-11-15-9-6(14)2-1-3-7(9)19-11/h1-4H,(H,15,16)
InChIKeyDWBPRNOBBWTCPR-UHFFFAOYSA-N
XLogP5.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
4,5-dibromo-N-(3-chlorophenyl)thiophene-2-sulfonamide
CID 3830186
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
N-(4,5-dichloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 16934134
4-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4570143
5-bromo-N-(3-chloro-2-hydroxyphenyl)-4-methylthiophene-2-sulfonamide
CID 79933842
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767
N-(4-bromo-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 7202712
2-bromo-6-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 100742356
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 893880

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (CID 25042715) is 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is O=S(=O)(Nc1nc2c(Cl)cccc2s1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is DWBPRNOBBWTCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2ClN2O2S3/c12-5-4-8(20-10(5)13)21(17,18)16-11-15-9-6(14)2-1-3-7(9)19-11/h1-4H,(H,15,16).
What are the key properties of 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 488.64 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(4-chloro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 25042715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).