N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

C20H30FN3O3S — CID 4877609

IUPACN-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)
InChIKeyUKMVDWODKSTKRH-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.22
Rot. Bonds6

About N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 4877609) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID4877609
Molecular FormulaC20H30FN3O3S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC NameN-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)
InChIKeyUKMVDWODKSTKRH-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 4877609) is N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is UKMVDWODKSTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25).
What are the key properties of N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 411.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 4877609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).