3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide

C14H22BrN3O2S — CID 114379990

IUPAC3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCN(C)C(C)C1
InChIInChI=1S/C14H22BrN3O2S/c1-9-6-12(4-5-18(9)3)17-21(19,20)14-8-11(15)7-13(16)10(14)2/h7-9,12,17H,4-6,16H2,1-3H3
InChIKeyRXDVYDOBBCRUNT-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.10
Rot. Bonds3

About 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide (PubChem CID 114379990) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
PubChem CID114379990
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCN(C)C(C)C1
InChIInChI=1S/C14H22BrN3O2S/c1-9-6-12(4-5-18(9)3)17-21(19,20)14-8-11(15)7-13(16)10(14)2/h7-9,12,17H,4-6,16H2,1-3H3
InChIKeyRXDVYDOBBCRUNT-UHFFFAOYSA-N
XLogP2.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 114379259
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
4-bromo-N-(1,2-dimethylpiperidin-4-yl)-3-fluorobenzenesulfonamide
CID 103697791
4-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 106074086
N-(1,2-dimethylpiperidin-4-yl)benzenesulfonamide
CID 79032927
N-(1,2-dimethylpiperidin-4-yl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106074074
3-amino-5-bromo-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 114380220
3-amino-N-(3,5-dimethylcyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 79885079
2-amino-5-bromo-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54950213
3-amino-N-cyclobutyl-2,5-dimethylbenzenesulfonamide
CID 79889241
5-amino-4-bromo-2-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114626345
3-amino-N-(1,3-dimethylpiperidin-4-yl)-2,5-dimethylbenzenesulfonamide
CID 114502923

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide (CID 114379990) is 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NC1CCN(C)C(C)C1.
What is the InChIKey of 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide?
The InChIKey is RXDVYDOBBCRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-9-6-12(4-5-18(9)3)17-21(19,20)14-8-11(15)7-13(16)10(14)2/h7-9,12,17H,4-6,16H2,1-3H3.
What are the key properties of 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).