benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

C37H39FN2O6S — CID 87548793

IUPACbenzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)OS(=O)(=O)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C37H39FN2O6S/c1-26-21-32(45-20-8-19-40-18-7-13-35(40)41)22-27(2)37(26)30-10-6-9-28(23-30)25-39-31-16-14-29(34(38)24-31)15-17-36(42)46-47(43,44)33-11-4-3-5-12-33/h3-6,9-12,14,16,21-24,39H,7-8,13,15,17-20,25H2,1-2H3
InChIKeyLLBVCKWBZJWQOC-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.98
Rot. Bonds14

About benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 87548793) has the molecular formula C37H39FN2O6S and a molecular weight of 658.79 g/mol. Its IUPAC name is benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namebenzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
PubChem CID87548793
Molecular FormulaC37H39FN2O6S
Molecular Weight658.79 g/mol
Exact Mass658.25
IUPAC Namebenzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)OS(=O)(=O)c3ccccc3)c(F)c2)c1
InChIInChI=1S/C37H39FN2O6S/c1-26-21-32(45-20-8-19-40-18-7-13-35(40)41)22-27(2)37(26)30-10-6-9-28(23-30)25-39-31-16-14-29(34(38)24-31)15-17-36(42)46-47(43,44)33-11-4-3-5-12-33/h3-6,9-12,14,16,21-24,39H,7-8,13,15,17-20,25H2,1-2H3
InChIKeyLLBVCKWBZJWQOC-UHFFFAOYSA-N
XLogP6.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
1-[3-(2-fluoro-3,5-dimethyl-4-phenylphenoxy)propyl]pyrrolidin-2-one
CID 141398677
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (CID 87548793) is benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)OS(=O)(=O)c3ccccc3)c(F)c2)c1.
What is the InChIKey of benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is LLBVCKWBZJWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O6S/c1-26-21-32(45-20-8-19-40-18-7-13-35(40)41)22-27(2)37(26)30-10-6-9-28(23-30)25-39-31-16-14-29(34(38)24-31)15-17-36(42)46-47(43,44)33-11-4-3-5-12-33/h3-6,9-12,14,16,21-24,39H,7-8,13,15,17-20,25H2,1-2H3.
What are the key properties of benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 658.79 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 87548793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).