2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline

C18H21N3O5S — CID 9108911

IUPAC2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NOCc1ccccc1
InChIInChI=1S/C18H21N3O5S/c22-21(23)18-13-16(27(24,25)20-11-5-2-6-12-20)9-10-17(18)19-26-14-15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2
InChIKeyZPIGCNLWBDRTSV-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.31
Rot. Bonds7

About 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline

2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline (PubChem CID 9108911) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
PubChem CID9108911
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NOCc1ccccc1
InChIInChI=1S/C18H21N3O5S/c22-21(23)18-13-16(27(24,25)20-11-5-2-6-12-20)9-10-17(18)19-26-14-15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2
InChIKeyZPIGCNLWBDRTSV-UHFFFAOYSA-N
XLogP3.31
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.31
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

(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline (CID 9108911) is 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NOCc1ccccc1.
What is the InChIKey of 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline?
The InChIKey is ZPIGCNLWBDRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c22-21(23)18-13-16(27(24,25)20-11-5-2-6-12-20)9-10-17(18)19-26-14-15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2.
What are the key properties of 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline?
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline has a molecular weight of 391.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 9108911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).