1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C15H23N3O4S — CID 120706487

IUPAC1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)C1
InChIInChI=1S/C15H23N3O4S/c1-11-7-12(2)15(8-14(11)18(19)20)23(21,22)17-6-4-5-13(10-17)9-16-3/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyFDEWPGARVJIYJL-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.83
Rot. Bonds5

About 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 120706487) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID120706487
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)C1
InChIInChI=1S/C15H23N3O4S/c1-11-7-12(2)15(8-14(11)18(19)20)23(21,22)17-6-4-5-13(10-17)9-16-3/h7-8,13,16H,4-6,9-10H2,1-3H3
InChIKeyFDEWPGARVJIYJL-UHFFFAOYSA-N
XLogP1.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.83
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-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 120706487) is 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)C1.
What is the InChIKey of 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is FDEWPGARVJIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-7-12(2)15(8-14(11)18(19)20)23(21,22)17-6-4-5-13(10-17)9-16-3/h7-8,13,16H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 341.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 120706487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).