1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

C12H16BrN3O4S — CID 120714823

IUPAC1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C12H16BrN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)10-4-5-12(16(17)18)11(13)7-10/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyTUEUHNYSVGYWNR-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.73
Rot. Bonds4

About 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (PubChem CID 120714823) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
PubChem CID120714823
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C12H16BrN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)10-4-5-12(16(17)18)11(13)7-10/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyTUEUHNYSVGYWNR-UHFFFAOYSA-N
XLogP1.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.73
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-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714976
1-(1,3-benzodioxol-5-ylsulfonyl)-N-methylpiperidin-3-amine
CID 110868407
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (CID 120714823) is 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is CNC1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is TUEUHNYSVGYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c1-14-9-3-2-6-15(8-9)21(19,20)10-4-5-12(16(17)18)11(13)7-10/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 378.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 120714823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).