methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide

C31H35F3N4O7S — CID 143561743

IUPACmethyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
SMILESCCCc1ccc(CNC=O)cc1.COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H20F3N3O6S.C11H15NO/c1-31-18(27)16-4-2-3-5-17(16)24-19(28)25-10-12-26(13-11-25)33(29,30)15-8-6-14(7-9-15)32-20(21,22)23;1-2-3-10-4-6-11(7-5-10)8-12-9-13/h2-9H,10-13H2,1H3,(H,24,28);4-7,9H,2-3,8H2,1H3,(H,12,13)
InChIKeyJDIQMZLIFSCMTO-UHFFFAOYSA-N
MW664.70 g/mol
LogP4.80
Rot. Bonds10

About methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide

methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide (PubChem CID 143561743) has the molecular formula C31H35F3N4O7S and a molecular weight of 664.70 g/mol. Its IUPAC name is methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
PubChem CID143561743
Molecular FormulaC31H35F3N4O7S
Molecular Weight664.70 g/mol
Exact Mass664.22
IUPAC Namemethyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide
SMILESCCCc1ccc(CNC=O)cc1.COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H20F3N3O6S.C11H15NO/c1-31-18(27)16-4-2-3-5-17(16)24-19(28)25-10-12-26(13-11-25)33(29,30)15-8-6-14(7-9-15)32-20(21,22)23;1-2-3-10-4-6-11(7-5-10)8-12-9-13/h2-9H,10-13H2,1H3,(H,24,28);4-7,9H,2-3,8H2,1H3,(H,12,13)
InChIKeyJDIQMZLIFSCMTO-UHFFFAOYSA-N
XLogP4.80
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide with MolForge

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Related Compounds

benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714
formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide
CID 143561768
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6467053
methyl 2-[[4-(1-ethylindol-5-yl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate
CID 50799015
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
N'-(2-methylfuran-3-carbonyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbohydrazide
CID 46583825
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
CID 143561259
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide?
The IUPAC name of methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide (CID 143561743) is methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide.
What is the SMILES notation for methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide?
The canonical SMILES for methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide is CCCc1ccc(CNC=O)cc1.COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide?
The InChIKey is JDIQMZLIFSCMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6S.C11H15NO/c1-31-18(27)16-4-2-3-5-17(16)24-19(28)25-10-12-26(13-11-25)33(29,30)15-8-6-14(7-9-15)32-20(21,22)23;1-2-3-10-4-6-11(7-5-10)8-12-9-13/h2-9H,10-13H2,1H3,(H,24,28);4-7,9H,2-3,8H2,1H3,(H,12,13).
What are the key properties of methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide?
methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide has a molecular weight of 664.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate;N-[(4-propylphenyl)methyl]formamide is sourced from PubChem (CID 143561743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).