1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride

C13H19BrClN3O4S — CID 120779102

IUPAC1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)CCC1N.Cl
InChIInChI=1S/C13H18BrN3O4S.ClH/c1-13(2)8-16(6-5-12(13)15)22(20,21)11-4-3-9(17(18)19)7-10(11)14;/h3-4,7,12H,5-6,8,15H2,1-2H3;1H
InChIKeyGGLUUHPKJYQQQI-UHFFFAOYSA-N
MW428.74 g/mol
LogP2.53
Rot. Bonds3

About 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride

1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120779102) has the molecular formula C13H19BrClN3O4S and a molecular weight of 428.74 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120779102
Molecular FormulaC13H19BrClN3O4S
Molecular Weight428.74 g/mol
Exact Mass427.00
IUPAC Name1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)CCC1N.Cl
InChIInChI=1S/C13H18BrN3O4S.ClH/c1-13(2)8-16(6-5-12(13)15)22(20,21)11-4-3-9(17(18)19)7-10(11)14;/h3-4,7,12H,5-6,8,15H2,1-2H3;1H
InChIKeyGGLUUHPKJYQQQI-UHFFFAOYSA-N
XLogP2.53
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779051
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779052
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779642
1-(2-chloro-4-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779997
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
1-(2-fluoro-4-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779398
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778970
1-(2-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779698

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120779102) is 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride is CC1(C)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)CCC1N.Cl.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is GGLUUHPKJYQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S.ClH/c1-13(2)8-16(6-5-12(13)15)22(20,21)11-4-3-9(17(18)19)7-10(11)14;/h3-4,7,12H,5-6,8,15H2,1-2H3;1H.
What are the key properties of 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 428.74 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120779102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).