1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide

C21H24N4O5S — CID 20846863

IUPAC1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
SMILESC/C(=N/NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O5S/c1-15-6-8-20(9-7-15)31(29,30)24-12-10-17(11-13-24)21(26)23-22-16(2)18-4-3-5-19(14-18)25(27)28/h3-9,14,17H,10-13H2,1-2H3,(H,23,26)/b22-16-
InChIKeyRQVXGCBFBIPMQD-JWGURIENSA-N
MW444.51 g/mol
LogP2.84
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide (PubChem CID 20846863) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
PubChem CID20846863
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
SMILESC/C(=N/NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O5S/c1-15-6-8-20(9-7-15)31(29,30)24-12-10-17(11-13-24)21(26)23-22-16(2)18-4-3-5-19(14-18)25(27)28/h3-9,14,17H,10-13H2,1-2H3,(H,23,26)/b22-16-
InChIKeyRQVXGCBFBIPMQD-JWGURIENSA-N
XLogP2.84
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.84
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 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide (CID 20846863) is 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide is C/C(=N/NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide?
The InChIKey is RQVXGCBFBIPMQD-JWGURIENSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-15-6-8-20(9-7-15)31(29,30)24-12-10-17(11-13-24)21(26)23-22-16(2)18-4-3-5-19(14-18)25(27)28/h3-9,14,17H,10-13H2,1-2H3,(H,23,26)/b22-16-.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 20846863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).