N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C20H31N3O4S — CID 1021988

IUPACN-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-27-19-10-8-17(9-11-19)21-12-14-22(15-13-21)20(24)16-23(28(2,25)26)18-6-4-3-5-7-18/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyJGDUOPHPWDELFF-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.94
Rot. Bonds6

About N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 1021988) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID1021988
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H31N3O4S/c1-27-19-10-8-17(9-11-19)21-12-14-22(15-13-21)20(24)16-23(28(2,25)26)18-6-4-3-5-7-18/h8-11,18H,3-7,12-16H2,1-2H3
InChIKeyJGDUOPHPWDELFF-UHFFFAOYSA-N
XLogP1.94
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 1021988) is N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is JGDUOPHPWDELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-27-19-10-8-17(9-11-19)21-12-14-22(15-13-21)20(24)16-23(28(2,25)26)18-6-4-3-5-7-18/h8-11,18H,3-7,12-16H2,1-2H3.
What are the key properties of N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 409.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 1021988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).