N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H32N2O5S — CID 1088329

IUPACN-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1OC
InChIInChI=1S/C21H32N2O5S/c1-27-19-10-9-18(15-20(19)28-2)29(25,26)23-13-11-16(12-14-23)21(24)22-17-7-5-3-4-6-8-17/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,22,24)
InChIKeyUFIFAEICLLLKRH-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.94
Rot. Bonds6

About N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1088329) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1088329
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC NameN-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1OC
InChIInChI=1S/C21H32N2O5S/c1-27-19-10-9-18(15-20(19)28-2)29(25,26)23-13-11-16(12-14-23)21(24)22-17-7-5-3-4-6-8-17/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,22,24)
InChIKeyUFIFAEICLLLKRH-UHFFFAOYSA-N
XLogP2.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 1088329) is N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1OC.
What is the InChIKey of N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is UFIFAEICLLLKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-27-19-10-9-18(15-20(19)28-2)29(25,26)23-13-11-16(12-14-23)21(24)22-17-7-5-3-4-6-8-17/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,22,24).
What are the key properties of N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 424.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1088329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).