N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide

C18H31N3O4S — CID 113137541

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H31N3O4S/c1-16(22)19-12-14-20(15-13-19)18(23)9-11-21(26(2,24)25)10-8-17-6-4-3-5-7-17/h6H,3-5,7-15H2,1-2H3
InChIKeyAAKDKAFHVLJMRM-UHFFFAOYSA-N
MW385.53 g/mol
LogP1.22
Rot. Bonds7

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide (PubChem CID 113137541) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide
PubChem CID113137541
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H31N3O4S/c1-16(22)19-12-14-20(15-13-19)18(23)9-11-21(26(2,24)25)10-8-17-6-4-3-5-7-17/h6H,3-5,7-15H2,1-2H3
InChIKeyAAKDKAFHVLJMRM-UHFFFAOYSA-N
XLogP1.22
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide (CID 113137541) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide is CC(=O)N1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide?
The InChIKey is AAKDKAFHVLJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-16(22)19-12-14-20(15-13-19)18(23)9-11-21(26(2,24)25)10-8-17-6-4-3-5-7-17/h6H,3-5,7-15H2,1-2H3.
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide has a molecular weight of 385.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 113137541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).