3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

C19H29N3O4S — CID 133279210

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCC1CCN(CC2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C19H29N3O4S/c1-15-7-10-20(11-8-15)13-16-4-3-9-21(14-16)18-6-5-17(27(2,25)26)12-19(18)22(23)24/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3
InChIKeyAFIATDUMMMKECR-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.95
Rot. Bonds5

About 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133279210) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133279210
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCC1CCN(CC2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C19H29N3O4S/c1-15-7-10-20(11-8-15)13-16-4-3-9-21(14-16)18-6-5-17(27(2,25)26)12-19(18)22(23)24/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3
InChIKeyAFIATDUMMMKECR-UHFFFAOYSA-N
XLogP2.95
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.95
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

1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (CID 133279210) is 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is CC1CCN(CC2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is AFIATDUMMMKECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-7-10-20(11-8-15)13-16-4-3-9-21(14-16)18-6-5-17(27(2,25)26)12-19(18)22(23)24/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 395.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133279210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).