butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate

C23H29F2N3O6S — CID 86675738

IUPACbutyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(S(=O)(=O)Nc3ccccc3OC(F)F)ccc2OC)CC1
InChIInChI=1S/C23H29F2N3O6S/c1-3-4-15-33-23(29)28-13-11-27(12-14-28)19-16-17(9-10-21(19)32-2)35(30,31)26-18-7-5-6-8-20(18)34-22(24)25/h5-10,16,22,26H,3-4,11-15H2,1-2H3
InChIKeyHMESYFVVPRBHRY-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.16
Rot. Bonds10

About butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate

butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 86675738) has the molecular formula C23H29F2N3O6S and a molecular weight of 513.56 g/mol. Its IUPAC name is butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate
PubChem CID86675738
Molecular FormulaC23H29F2N3O6S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Namebutyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cc(S(=O)(=O)Nc3ccccc3OC(F)F)ccc2OC)CC1
InChIInChI=1S/C23H29F2N3O6S/c1-3-4-15-33-23(29)28-13-11-27(12-14-28)19-16-17(9-10-21(19)32-2)35(30,31)26-18-7-5-6-8-20(18)34-22(24)25/h5-10,16,22,26H,3-4,11-15H2,1-2H3
InChIKeyHMESYFVVPRBHRY-UHFFFAOYSA-N
XLogP4.16
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654804
N-[2-(difluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654456
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
N-[2-(difluoromethoxy)phenyl]-N-ethyl-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 56653784
N-[2-(difluoromethoxy)phenyl]benzenesulfonamide
CID 8504766

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate (CID 86675738) is butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cc(S(=O)(=O)Nc3ccccc3OC(F)F)ccc2OC)CC1.
What is the InChIKey of butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is HMESYFVVPRBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O6S/c1-3-4-15-33-23(29)28-13-11-27(12-14-28)19-16-17(9-10-21(19)32-2)35(30,31)26-18-7-5-6-8-20(18)34-22(24)25/h5-10,16,22,26H,3-4,11-15H2,1-2H3.
What are the key properties of butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate?
butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86675738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).