2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide

C20H29N3O3S — CID 174532759

IUPAC2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C20H29N3O3S/c1-2-3-4-5-7-10-18(20(21)24)17-27(25,26)23-15-13-22(14-16-23)19-11-8-6-9-12-19/h6,8-9,11-12,18H,2-5,13-17H2,1H3,(H2,21,24)
InChIKeyHLVDLXMWGPAEBE-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.82
Rot. Bonds8

About 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide

2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide (PubChem CID 174532759) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
PubChem CID174532759
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C20H29N3O3S/c1-2-3-4-5-7-10-18(20(21)24)17-27(25,26)23-15-13-22(14-16-23)19-11-8-6-9-12-19/h6,8-9,11-12,18H,2-5,13-17H2,1H3,(H2,21,24)
InChIKeyHLVDLXMWGPAEBE-UHFFFAOYSA-N
XLogP1.82
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 174532790
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
CID 67298264
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yl]hydroxylamine
CID 11641610
1-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ol
CID 173172112
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
CID 90797595
N-hydroxy-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345817
N-hydroxy-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345400
N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42175183
2-chloro-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]propanamide
CID 44961224
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
CID 174532764
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide (CID 174532759) is 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide is CCCCCC#CC(CS(=O)(=O)N1CCN(c2ccccc2)CC1)C(N)=O.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide?
The InChIKey is HLVDLXMWGPAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-2-3-4-5-7-10-18(20(21)24)17-27(25,26)23-15-13-22(14-16-23)19-11-8-6-9-12-19/h6,8-9,11-12,18H,2-5,13-17H2,1H3,(H2,21,24).
What are the key properties of 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide?
2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide has a molecular weight of 391.54 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide is sourced from PubChem (CID 174532759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).