(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C27H27N3O6S — CID 52939163

IUPAC(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
InChIKeyVRDFMCKVXUFVQZ-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.25
Rot. Bonds8

About (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939163) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939163
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31)
InChIKeyVRDFMCKVXUFVQZ-UHFFFAOYSA-N
XLogP4.25
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[methyl-[4-[2-(3-methylphenoxy)ethoxy]phenyl]sulfamoyl]phenyl]acetamide
CID 2535092
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939516
(4-Fluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954113
(2E)-3-(4-methoxyphenyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]prop-2-enamide
CID 1108165
N-[(2-Methoxyphenyl)methyl]-2-(N-phenyl4-ethoxybenzenesulfonamido)acetamide
CID 1318069
4-(3-methylphenoxy)-N-(4-sulfamoylphenyl)butanamide
CID 1565291
2-(3-Ethylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2552959
N-[4-({4-[2-hydroxy-3-(2-naphthyloxy)propyl]-1-piperazinyl}sulfonyl)phenyl]acetamide
CID 2945327
2-(3-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]acetamide
CID 4840607
2-ethoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 4926357
N-[4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 4970208
N-{4-[benzyl(phenyl)sulfamoyl]phenyl}-2-phenoxyacetamide
CID 16015941

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939163) is (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1.
What is the InChIKey of (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is VRDFMCKVXUFVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-2-26(31)28-22-11-13-25(14-12-22)37(33,34)30-17-15-29(16-18-30)27(32)35-20-21-7-6-10-24(19-21)36-23-8-4-3-5-9-23/h2-14,19H,1,15-18,20H2,(H,28,31).
What are the key properties of (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
(3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).