N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine

C13H19N3O4S — CID 119979756

IUPACN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C13H19N3O4S/c1-10-3-4-12(16(17)18)9-13(10)21(19,20)15-7-5-11(14-2)6-8-15/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyRTADZTVFMKYHLH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.28
Rot. Bonds4

About N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine

N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine (PubChem CID 119979756) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
PubChem CID119979756
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C13H19N3O4S/c1-10-3-4-12(16(17)18)9-13(10)21(19,20)15-7-5-11(14-2)6-8-15/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyRTADZTVFMKYHLH-UHFFFAOYSA-N
XLogP1.28
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.28
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-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine?
The IUPAC name of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine (CID 119979756) is N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine.
What is the SMILES notation for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine?
The canonical SMILES for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine is CNC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine?
The InChIKey is RTADZTVFMKYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-3-4-12(16(17)18)9-13(10)21(19,20)15-7-5-11(14-2)6-8-15/h3-4,9,11,14H,5-8H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine?
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine has a molecular weight of 313.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 119979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).