2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline

C19H22N4O4S — CID 9059245

IUPAC2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15(20-21-18-7-3-4-8-19(18)23(24)25)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h3-4,7-12,21H,2,5-6,13-14H2,1H3/b20-15-
InChIKeyJTYFMRJJIVBXMH-HKWRFOASSA-N
MW402.48 g/mol
LogP3.61
Rot. Bonds6

About 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline

2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline (PubChem CID 9059245) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline.

Molecular Properties

Compound Name2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline
PubChem CID9059245
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline
SMILESC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15(20-21-18-7-3-4-8-19(18)23(24)25)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h3-4,7-12,21H,2,5-6,13-14H2,1H3/b20-15-
InChIKeyJTYFMRJJIVBXMH-HKWRFOASSA-N
XLogP3.61
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The IUPAC name of 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline (CID 9059245) is 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline.
What is the SMILES notation for 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The canonical SMILES for 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline is C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The InChIKey is JTYFMRJJIVBXMH-HKWRFOASSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-15(20-21-18-7-3-4-8-19(18)23(24)25)16-9-11-17(12-10-16)28(26,27)22-13-5-2-6-14-22/h3-4,7-12,21H,2,5-6,13-14H2,1H3/b20-15-.
What are the key properties of 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline?
2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline has a molecular weight of 402.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]aniline is sourced from PubChem (CID 9059245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).