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

C21H32N4O6S — CID 24979433

IUPACN-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H32N4O6S/c1-3-4-9-22(2)21(26)17-7-10-23(11-8-17)19-6-5-18(16-20(19)25(27)28)32(29,30)24-12-14-31-15-13-24/h5-6,16-17H,3-4,7-15H2,1-2H3
InChIKeyGAJMJKJVZVUBBH-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.09
Rot. Bonds8

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

N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 24979433) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID24979433
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC NameN-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H32N4O6S/c1-3-4-9-22(2)21(26)17-7-10-23(11-8-17)19-6-5-18(16-20(19)25(27)28)32(29,30)24-12-14-31-15-13-24/h5-6,16-17H,3-4,7-15H2,1-2H3
InChIKeyGAJMJKJVZVUBBH-UHFFFAOYSA-N
XLogP2.09
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.09
H-Bond Donors ≤ 50
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-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (CID 24979433) is N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is GAJMJKJVZVUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-3-4-9-22(2)21(26)17-7-10-23(11-8-17)19-6-5-18(16-20(19)25(27)28)32(29,30)24-12-14-31-15-13-24/h5-6,16-17H,3-4,7-15H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 24979433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).