N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide

C33H33N3O3S — CID 42709174

IUPACN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H33N3O3S/c1-25-12-15-31(16-13-25)40-32-17-14-30(36(38)39)22-28(32)24-35(33(37)27-10-6-3-7-11-27)29-18-20-34(21-19-29)23-26-8-4-2-5-9-26/h2-17,22,29H,18-21,23-24H2,1H3
InChIKeyKALJAPZMGMOFDK-UHFFFAOYSA-N
MW551.71 g/mol
LogP7.36
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide

N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide (PubChem CID 42709174) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide
PubChem CID42709174
Molecular FormulaC33H33N3O3S
Molecular Weight551.71 g/mol
Exact Mass551.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H33N3O3S/c1-25-12-15-31(16-13-25)40-32-17-14-30(36(38)39)22-28(32)24-35(33(37)27-10-6-3-7-11-27)29-18-20-34(21-19-29)23-26-8-4-2-5-9-26/h2-17,22,29H,18-21,23-24H2,1H3
InChIKeyKALJAPZMGMOFDK-UHFFFAOYSA-N
XLogP7.36
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 57.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide (CID 42709174) is N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide?
The InChIKey is KALJAPZMGMOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-25-12-15-31(16-13-25)40-32-17-14-30(36(38)39)22-28(32)24-35(33(37)27-10-6-3-7-11-27)29-18-20-34(21-19-29)23-26-8-4-2-5-9-26/h2-17,22,29H,18-21,23-24H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide?
N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide has a molecular weight of 551.71 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide is sourced from PubChem (CID 42709174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).