1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

C12H17BrClN3O4S — CID 119980200

IUPAC1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyFCANARUHDVYGRC-UHFFFAOYSA-N
MW414.71 g/mol
LogP2.15
Rot. Bonds4

About 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119980200) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119980200
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC Name1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyFCANARUHDVYGRC-UHFFFAOYSA-N
XLogP2.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 52.15
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-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (CID 119980200) is 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is FCANARUHDVYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-14-10-4-6-15(7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H.
What are the key properties of 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119980200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).