N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide

C19H27N3O5S — CID 57400244

IUPACN-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H27N3O5S/c23-19(20-16-6-3-1-2-4-7-16)15-10-12-21(13-11-15)28(26,27)18-9-5-8-17(14-18)22(24)25/h5,8-9,14-16H,1-4,6-7,10-13H2,(H,20,23)
InChIKeySPLUYEYMSZNKHN-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.83
Rot. Bonds5

About N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 57400244) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID57400244
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H27N3O5S/c23-19(20-16-6-3-1-2-4-7-16)15-10-12-21(13-11-15)28(26,27)18-9-5-8-17(14-18)22(24)25/h5,8-9,14-16H,1-4,6-7,10-13H2,(H,20,23)
InChIKeySPLUYEYMSZNKHN-UHFFFAOYSA-N
XLogP2.83
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 57400244) is N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide is O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is SPLUYEYMSZNKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c23-19(20-16-6-3-1-2-4-7-16)15-10-12-21(13-11-15)28(26,27)18-9-5-8-17(14-18)22(24)25/h5,8-9,14-16H,1-4,6-7,10-13H2,(H,20,23).
What are the key properties of N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 57400244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).