N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C20H29N3O5S — CID 17410717

IUPACN-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-15-8-9-18(23(25)26)14-19(15)29(27,28)22-12-10-16(11-13-22)20(24)21-17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,24)
InChIKeyRMFMXIRGLSXBMP-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.14
Rot. Bonds5

About N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 17410717) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID17410717
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-15-8-9-18(23(25)26)14-19(15)29(27,28)22-12-10-16(11-13-22)20(24)21-17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,24)
InChIKeyRMFMXIRGLSXBMP-UHFFFAOYSA-N
XLogP3.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.14
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-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 17410717) is N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1.
What is the InChIKey of N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RMFMXIRGLSXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15-8-9-18(23(25)26)14-19(15)29(27,28)22-12-10-16(11-13-22)20(24)21-17-6-4-2-3-5-7-17/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,21,24).
What are the key properties of N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17410717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).