N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine

C19H23N3O4S — CID 133315995

IUPACN-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCN(c2ccccc2)C1
InChIInChI=1S/C19H23N3O4S/c1-20(16-9-6-12-21(14-16)15-7-4-3-5-8-15)18-11-10-17(27(2,25)26)13-19(18)22(23)24/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3
InChIKeyUIQUCHXMXSSQGV-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.10
Rot. Bonds5

About N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine

N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine (PubChem CID 133315995) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine.

Molecular Properties

Compound NameN-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
PubChem CID133315995
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
SMILESCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCN(c2ccccc2)C1
InChIInChI=1S/C19H23N3O4S/c1-20(16-9-6-12-21(14-16)15-7-4-3-5-8-15)18-11-10-17(27(2,25)26)13-19(18)22(23)24/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3
InChIKeyUIQUCHXMXSSQGV-UHFFFAOYSA-N
XLogP3.10
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
CID 133316001
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
(3S)-3-(3-methylsulfonylphenyl)-1-phenylpiperidine
CID 151743703
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine?
The IUPAC name of N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine (CID 133315995) is N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine.
What is the SMILES notation for N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine?
The canonical SMILES for N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine is CN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CCCN(c2ccccc2)C1.
What is the InChIKey of N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine?
The InChIKey is UIQUCHXMXSSQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-20(16-9-6-12-21(14-16)15-7-4-3-5-8-15)18-11-10-17(27(2,25)26)13-19(18)22(23)24/h3-5,7-8,10-11,13,16H,6,9,12,14H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine?
N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine has a molecular weight of 389.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine is sourced from PubChem (CID 133315995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).