3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide

C12H14BrN3O4S — CID 114379847

IUPAC3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C12H14BrN3O4S/c1-6-8(14)4-7(13)5-10(6)21(19,20)16-9-2-3-11(17)15-12(9)18/h4-5,9,16H,2-3,14H2,1H3,(H,15,17,18)
InChIKeyNTHXFOKVXNLGKP-UHFFFAOYSA-N
MW376.23 g/mol
LogP0.42
Rot. Bonds3

About 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide (PubChem CID 114379847) has the molecular formula C12H14BrN3O4S and a molecular weight of 376.23 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
PubChem CID114379847
Molecular FormulaC12H14BrN3O4S
Molecular Weight376.23 g/mol
Exact Mass374.99
IUPAC Name3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C12H14BrN3O4S/c1-6-8(14)4-7(13)5-10(6)21(19,20)16-9-2-3-11(17)15-12(9)18/h4-5,9,16H,2-3,14H2,1H3,(H,15,17,18)
InChIKeyNTHXFOKVXNLGKP-UHFFFAOYSA-N
XLogP0.42
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2,6-dioxopiperidin-3-yl)-2,6-dimethylbenzenesulfonamide
CID 79569385
3-amino-5-chloro-N-(2,6-dioxopiperidin-3-yl)-2-fluorobenzenesulfonamide
CID 103051710
4-(aminomethyl)-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide
CID 106997028
3-amino-5-bromo-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 114380220
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 114379259
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 114379785
3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
CID 114379990
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-bromo-2-methyl-N-(thian-2-ylmethyl)benzenesulfonamide
CID 114379946
3-amino-5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzenesulfonamide
CID 114378635
2-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 114379316

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide (CID 114379847) is 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is NTHXFOKVXNLGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4S/c1-6-8(14)4-7(13)5-10(6)21(19,20)16-9-2-3-11(17)15-12(9)18/h4-5,9,16H,2-3,14H2,1H3,(H,15,17,18).
What are the key properties of 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 376.23 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(2,6-dioxopiperidin-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).