1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine

C25H27N3O4S — CID 134093606

IUPAC1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4S/c29-28(30)25-13-7-6-12-24(25)26-22-14-16-27(17-15-22)18-20-8-4-5-9-21(20)19-33(31,32)23-10-2-1-3-11-23/h1-13,22,26H,14-19H2
InChIKeyOYHKVDXSLVNXQA-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.65
Rot. Bonds8

About 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine

1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine (PubChem CID 134093606) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine
PubChem CID134093606
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4S/c29-28(30)25-13-7-6-12-24(25)26-22-14-16-27(17-15-22)18-20-8-4-5-9-21(20)19-33(31,32)23-10-2-1-3-11-23/h1-13,22,26H,14-19H2
InChIKeyOYHKVDXSLVNXQA-UHFFFAOYSA-N
XLogP4.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
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-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 55855114
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine (CID 134093606) is 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine is O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine?
The InChIKey is OYHKVDXSLVNXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-28(30)25-13-7-6-12-24(25)26-22-14-16-27(17-15-22)18-20-8-4-5-9-21(20)19-33(31,32)23-10-2-1-3-11-23/h1-13,22,26H,14-19H2.
What are the key properties of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine?
1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine has a molecular weight of 465.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 134093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).