3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide

C21H33N3O3S — CID 18565476

IUPAC3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide
SMILESO=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O3S/c25-21(12-11-19-7-3-1-4-8-19)22-13-18-28(26,27)24-16-14-23(15-17-24)20-9-5-2-6-10-20/h2,5-6,9-10,19H,1,3-4,7-8,11-18H2,(H,22,25)
InChIKeyBJVVEKYVJUNCAJ-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.62
Rot. Bonds8

About 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide

3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide (PubChem CID 18565476) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide
PubChem CID18565476
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide
SMILESO=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O3S/c25-21(12-11-19-7-3-1-4-8-19)22-13-18-28(26,27)24-16-14-23(15-17-24)20-9-5-2-6-10-20/h2,5-6,9-10,19H,1,3-4,7-8,11-18H2,(H,22,25)
InChIKeyBJVVEKYVJUNCAJ-UHFFFAOYSA-N
XLogP2.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide (CID 18565476) is 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide is O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide?
The InChIKey is BJVVEKYVJUNCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c25-21(12-11-19-7-3-1-4-8-19)22-13-18-28(26,27)24-16-14-23(15-17-24)20-9-5-2-6-10-20/h2,5-6,9-10,19H,1,3-4,7-8,11-18H2,(H,22,25).
What are the key properties of 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide?
3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide has a molecular weight of 407.58 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide is sourced from PubChem (CID 18565476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).