4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide

C12H16BrN3O4S — CID 61040729

IUPAC4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(S(N)(=O)=O)CC2)c1
InChIInChI=1S/C12H16BrN3O4S/c1-20-9-2-3-11(13)10(8-9)12(17)15-4-6-16(7-5-15)21(14,18)19/h2-3,8H,4-7H2,1H3,(H2,14,18,19)
InChIKeyQPHAKEBLFZNOKO-UHFFFAOYSA-N
MW378.25 g/mol
LogP0.42
Rot. Bonds3

About 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide

4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide (PubChem CID 61040729) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
PubChem CID61040729
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(S(N)(=O)=O)CC2)c1
InChIInChI=1S/C12H16BrN3O4S/c1-20-9-2-3-11(13)10(8-9)12(17)15-4-6-16(7-5-15)21(14,18)19/h2-3,8H,4-7H2,1H3,(H2,14,18,19)
InChIKeyQPHAKEBLFZNOKO-UHFFFAOYSA-N
XLogP0.42
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-4-methoxybenzoyl)piperazine-1-sulfonamide
CID 115412870
(2-bromo-5-methoxyphenyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 2710655
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33185375
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78849945
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide?
The IUPAC name of 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide (CID 61040729) is 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide is COc1ccc(Br)c(C(=O)N2CCN(S(N)(=O)=O)CC2)c1.
What is the InChIKey of 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide?
The InChIKey is QPHAKEBLFZNOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c1-20-9-2-3-11(13)10(8-9)12(17)15-4-6-16(7-5-15)21(14,18)19/h2-3,8H,4-7H2,1H3,(H2,14,18,19).
What are the key properties of 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide?
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide has a molecular weight of 378.25 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide is sourced from PubChem (CID 61040729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).