methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate

C17H26N3O5S+ — CID 9393606

IUPACmethyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)OC)CC2)cc1
InChIInChI=1S/C17H25N3O5S/c1-3-4-14-5-7-15(8-6-14)26(23,24)20-11-9-19(10-12-20)13-16(21)18-17(22)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,21,22)/p+1
InChIKeyIPFMXPXELWNMNI-UHFFFAOYSA-O
MW384.48 g/mol
LogP-0.59
Rot. Bonds6

About methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate

methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate (PubChem CID 9393606) has the molecular formula C17H26N3O5S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
PubChem CID9393606
Molecular FormulaC17H26N3O5S+
Molecular Weight384.48 g/mol
Exact Mass384.16
IUPAC Namemethyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)OC)CC2)cc1
InChIInChI=1S/C17H25N3O5S/c1-3-4-14-5-7-15(8-6-14)26(23,24)20-11-9-19(10-12-20)13-16(21)18-17(22)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,21,22)/p+1
InChIKeyIPFMXPXELWNMNI-UHFFFAOYSA-O
XLogP-0.59
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
CID 7516365
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate (CID 9393606) is methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate is CCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC(=O)OC)CC2)cc1.
What is the InChIKey of methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
The InChIKey is IPFMXPXELWNMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O5S/c1-3-4-14-5-7-15(8-6-14)26(23,24)20-11-9-19(10-12-20)13-16(21)18-17(22)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,21,22)/p+1.
What are the key properties of methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate?
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate is sourced from PubChem (CID 9393606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).