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

C16H13BrN2O3S2 — CID 155967365

IUPAC2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide
SMILESCc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1
InChIInChI=1S/C16H13BrN2O3S2/c1-10-18-14-7-6-13(9-15(14)23-10)24(21,22)19-16(20)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyQPEPRAAJQFGKRN-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.41
Rot. Bonds4

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

2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide (PubChem CID 155967365) has the molecular formula C16H13BrN2O3S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide
PubChem CID155967365
Molecular FormulaC16H13BrN2O3S2
Molecular Weight425.33 g/mol
Exact Mass423.96
IUPAC Name2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide
SMILESCc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1
InChIInChI=1S/C16H13BrN2O3S2/c1-10-18-14-7-6-13(9-15(14)23-10)24(21,22)19-16(20)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyQPEPRAAJQFGKRN-UHFFFAOYSA-N
XLogP3.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
2-[3,5-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 46997775
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 23603181
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
N-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)acetamide
CID 56659875
2-(4-bromophenyl)-N-(3,4-diethoxyphenyl)sulfonylacetamide
CID 166182044
N-(benzenesulfonyl)-2-(4-bromophenyl)acetamide
CID 47108713
N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 23603180
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide (CID 155967365) is 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide is Cc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide?
The InChIKey is QPEPRAAJQFGKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S2/c1-10-18-14-7-6-13(9-15(14)23-10)24(21,22)19-16(20)8-11-2-4-12(17)5-3-11/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide?
2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide has a molecular weight of 425.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide is sourced from PubChem (CID 155967365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).