4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid

C27H30ClN3O5S — CID 70123511

IUPAC4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOc2ccccc2CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O5S/c28-23-11-13-25(14-12-23)37(34,35)31(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)36-20-6-15-29-16-18-30(19-17-29)27(32)33/h1-5,7-14H,6,15-21H2,(H,32,33)
InChIKeyALIOTDUJJIRJBH-UHFFFAOYSA-N
MW544.07 g/mol
LogP4.80
Rot. Bonds10

About 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid

4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid (PubChem CID 70123511) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
PubChem CID70123511
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOc2ccccc2CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O5S/c28-23-11-13-25(14-12-23)37(34,35)31(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)36-20-6-15-29-16-18-30(19-17-29)27(32)33/h1-5,7-14H,6,15-21H2,(H,32,33)
InChIKeyALIOTDUJJIRJBH-UHFFFAOYSA-N
XLogP4.80
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371
4-chloro-N-[[2-(5-fluoropentoxy)phenyl]methyl]-N-phenylbenzenesulfonamide
CID 141028084
4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 23401883
4-chloro-N-phenyl-N-[[2-(2-piperidin-2-ylethoxy)phenyl]methyl]benzenesulfonamide
CID 22275720
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
CID 22276214
N-(2,5-dichlorophenyl)-1-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]methanesulfonamide;hydrochloride
CID 22275065
N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 22275678
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
(E)-N-(2,5-dichlorophenyl)-2-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethenesulfonamide
CID 22276133
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 42841577
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid (CID 70123511) is 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCCOc2ccccc2CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid?
The InChIKey is ALIOTDUJJIRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c28-23-11-13-25(14-12-23)37(34,35)31(24-8-2-1-3-9-24)21-22-7-4-5-10-26(22)36-20-6-15-29-16-18-30(19-17-29)27(32)33/h1-5,7-14H,6,15-21H2,(H,32,33).
What are the key properties of 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid?
4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid has a molecular weight of 544.07 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).