1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

C12H16ClN3O4S — CID 120714737

IUPAC1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,14H,3-4,7-8H2,1H3
InChIKeyGEURYLVZYHWMNP-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.62
Rot. Bonds4

About 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine

1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (PubChem CID 120714737) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
PubChem CID120714737
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O4S/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,14H,3-4,7-8H2,1H3
InChIKeyGEURYLVZYHWMNP-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.62
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-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714976
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714823
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine (CID 120714737) is 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is CNC1CCCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is GEURYLVZYHWMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-14-9-4-3-7-15(8-9)21(19,20)12-10(13)5-2-6-11(12)16(17)18/h2,5-6,9,14H,3-4,7-8H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine?
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 333.80 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 120714737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).