N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide

C27H35N3O5S — CID 90797595

IUPACN-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)ONC=O
InChIInChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-27(35-28-23-31)22-36(32,33)30-19-17-29(18-20-30)25-13-15-26(16-14-25)34-21-24-10-7-6-8-11-24/h6-8,10-11,13-16,23,27H,2-5,17-22H2,1H3,(H,28,31)
InChIKeyRQWYFXBVAGUUSQ-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.35
Rot. Bonds13

About N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide

N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide (PubChem CID 90797595) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide.

Molecular Properties

Compound NameN-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
PubChem CID90797595
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC NameN-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)ONC=O
InChIInChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-27(35-28-23-31)22-36(32,33)30-19-17-29(18-20-30)25-13-15-26(16-14-25)34-21-24-10-7-6-8-11-24/h6-8,10-11,13-16,23,27H,2-5,17-22H2,1H3,(H,28,31)
InChIKeyRQWYFXBVAGUUSQ-UHFFFAOYSA-N
XLogP3.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide?
The IUPAC name of N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide (CID 90797595) is N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide.
What is the SMILES notation for N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide?
The canonical SMILES for N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide is CCCCCC#CC(CS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)ONC=O.
What is the InChIKey of N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide?
The InChIKey is RQWYFXBVAGUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-2-3-4-5-9-12-27(35-28-23-31)22-36(32,33)30-19-17-29(18-20-30)25-13-15-26(16-14-25)34-21-24-10-7-6-8-11-24/h6-8,10-11,13-16,23,27H,2-5,17-22H2,1H3,(H,28,31).
What are the key properties of N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide?
N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide has a molecular weight of 513.66 g/mol, XLogP of 3.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]sulfonylnon-3-yn-2-yloxy]formamide is sourced from PubChem (CID 90797595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).