N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide

C20H30N4O6S — CID 5205912

IUPACN-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O6S/c1-15(2)14-21-20(25)16-5-7-22(8-6-16)18-4-3-17(13-19(18)24(26)27)31(28,29)23-9-11-30-12-10-23/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,21,25)
InChIKeyKILZKEFBYWLFKO-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.60
Rot. Bonds7

About N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide

N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 5205912) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID5205912
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC NameN-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O6S/c1-15(2)14-21-20(25)16-5-7-22(8-6-16)18-4-3-17(13-19(18)24(26)27)31(28,29)23-9-11-30-12-10-23/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,21,25)
InChIKeyKILZKEFBYWLFKO-UHFFFAOYSA-N
XLogP1.60
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (CID 5205912) is N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is KILZKEFBYWLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-15(2)14-21-20(25)16-5-7-22(8-6-16)18-4-3-17(13-19(18)24(26)27)31(28,29)23-9-11-30-12-10-23/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 5205912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).