1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide

C21H30N2O4S — CID 27646854

IUPAC1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O4S/c1-16(24)17-8-10-20(11-9-17)28(26,27)23-14-12-18(13-15-23)21(25)22-19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)
InChIKeyZYVURNMRGKNCGU-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.13
Rot. Bonds5

About 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide

1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide (PubChem CID 27646854) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide
PubChem CID27646854
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H30N2O4S/c1-16(24)17-8-10-20(11-9-17)28(26,27)23-14-12-18(13-15-23)21(25)22-19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)
InChIKeyZYVURNMRGKNCGU-UHFFFAOYSA-N
XLogP3.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide (CID 27646854) is 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide is CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
The InChIKey is ZYVURNMRGKNCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-16(24)17-8-10-20(11-9-17)28(26,27)23-14-12-18(13-15-23)21(25)22-19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25).
What are the key properties of 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide?
1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)sulfonyl-N-cycloheptylpiperidine-4-carboxamide is sourced from PubChem (CID 27646854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).