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

C17H29N3O4S — CID 113137540

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1
InChIInChI=1S/C17H29N3O4S/c1-25(23,24)20(9-7-16-5-3-2-4-6-16)10-8-17(22)19-13-11-18(15-21)12-14-19/h5,15H,2-4,6-14H2,1H3
InChIKeyGYPGPNITBKWEEB-UHFFFAOYSA-N
MW371.50 g/mol
LogP0.83
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113137540) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113137540
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1
InChIInChI=1S/C17H29N3O4S/c1-25(23,24)20(9-7-16-5-3-2-4-6-16)10-8-17(22)19-13-11-18(15-21)12-14-19/h5,15H,2-4,6-14H2,1H3
InChIKeyGYPGPNITBKWEEB-UHFFFAOYSA-N
XLogP0.83
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (CID 113137540) is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCN(C=O)CC1)CCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is GYPGPNITBKWEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-25(23,24)20(9-7-16-5-3-2-4-6-16)10-8-17(22)19-13-11-18(15-21)12-14-19/h5,15H,2-4,6-14H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 371.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113137540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).