1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid

C27H35N3O5S — CID 67298264

IUPAC1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)NC(=O)O
InChIInChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-24(28-27(31)32)22-36(33,34)30-19-17-29(18-20-30)25-13-15-26(16-14-25)35-21-23-10-7-6-8-11-23/h6-8,10-11,13-16,24,28H,2-5,17-22H2,1H3,(H,31,32)
InChIKeyIDMZNAYAMIEHOG-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.94
Rot. Bonds11

About 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid

1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid (PubChem CID 67298264) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
PubChem CID67298264
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)NC(=O)O
InChIInChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-24(28-27(31)32)22-36(33,34)30-19-17-29(18-20-30)25-13-15-26(16-14-25)35-21-23-10-7-6-8-11-23/h6-8,10-11,13-16,24,28H,2-5,17-22H2,1H3,(H,31,32)
InChIKeyIDMZNAYAMIEHOG-UHFFFAOYSA-N
XLogP3.94
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yl]hydroxylamine
CID 11641610
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
CID 90797595
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
CID 174532759
1-[(Z)-non-1-en-3-ynyl]sulfonyl-4-[4-(phenoxymethyl)phenyl]piperazine
CID 174532764
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
N-[2-(dimethylamino)ethyl]-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 113105867
1-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-ol
CID 69469561
2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68932451
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid?
The IUPAC name of 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid (CID 67298264) is 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid.
What is the SMILES notation for 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid?
The canonical SMILES for 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid is CCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)NC(=O)O.
What is the InChIKey of 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid?
The InChIKey is IDMZNAYAMIEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-24(28-27(31)32)22-36(33,34)30-19-17-29(18-20-30)25-13-15-26(16-14-25)35-21-23-10-7-6-8-11-23/h6-8,10-11,13-16,24,28H,2-5,17-22H2,1H3,(H,31,32).
What are the key properties of 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid?
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid has a molecular weight of 513.66 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-ylcarbamic acid is sourced from PubChem (CID 67298264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).