1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine

C13H18BrN3O4S — CID 120779052

IUPAC1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CCC1N
InChIInChI=1S/C13H18BrN3O4S/c1-13(2)8-16(4-3-12(13)15)22(20,21)11-6-9(14)5-10(7-11)17(18)19/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyNAGBKPJLBYTUJS-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.11
Rot. Bonds3

About 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine

1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine (PubChem CID 120779052) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
PubChem CID120779052
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CCC1N
InChIInChI=1S/C13H18BrN3O4S/c1-13(2)8-16(4-3-12(13)15)22(20,21)11-6-9(14)5-10(7-11)17(18)19/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyNAGBKPJLBYTUJS-UHFFFAOYSA-N
XLogP2.11
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.11
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'}

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Related Compounds

1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779051
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779102
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779642
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779558
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-amine
CID 114267693
1-(3-iodophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778940
1-(1,3-benzothiazol-6-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
CID 120778982
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-3,3-dimethylpiperidin-4-amine
CID 120779830
3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-chlorobenzamide
CID 120778896
1-(5-bromothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778998

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine (CID 120779052) is 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine is CC1(C)CN(S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CCC1N.
What is the InChIKey of 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The InChIKey is NAGBKPJLBYTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-13(2)8-16(4-3-12(13)15)22(20,21)11-6-9(14)5-10(7-11)17(18)19/h5-7,12H,3-4,8,15H2,1-2H3.
What are the key properties of 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine has a molecular weight of 392.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120779052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).