[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine

C14H21N3O4S — CID 119984901

IUPAC[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)C2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-10-4-3-7-16(14(10)9-15)22(20,21)12-6-5-11(2)13(8-12)17(18)19/h5-6,8,10,14H,3-4,7,9,15H2,1-2H3
InChIKeyMOPSDQJMJJYXIP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.65
Rot. Bonds4

About [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine

[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine (PubChem CID 119984901) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
PubChem CID119984901
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)C2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-10-4-3-7-16(14(10)9-15)22(20,21)12-6-5-11(2)13(8-12)17(18)19/h5-6,8,10,14H,3-4,7,9,15H2,1-2H3
InChIKeyMOPSDQJMJJYXIP-UHFFFAOYSA-N
XLogP1.65
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.65
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-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
CID 43096650
[(2R,3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124688215
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984944
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The IUPAC name of [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine (CID 119984901) is [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine.
What is the SMILES notation for [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The canonical SMILES for [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine is Cc1ccc(S(=O)(=O)N2CCCC(C)C2CN)cc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
The InChIKey is MOPSDQJMJJYXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-4-3-7-16(14(10)9-15)22(20,21)12-6-5-11(2)13(8-12)17(18)19/h5-6,8,10,14H,3-4,7,9,15H2,1-2H3.
What are the key properties of [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine?
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine has a molecular weight of 327.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine is sourced from PubChem (CID 119984901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).