methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate

C23H26ClFN2O5S — CID 69489416

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H26ClFN2O5S/c1-23(2)10-11-26-21(28)20(13-23)27(33(30,31)18-8-6-17(24)7-9-18)14-16-5-4-15(12-19(16)25)22(29)32-3/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,26,28)
InChIKeyZDDMDGDZJHZCBR-UHFFFAOYSA-N
MW496.99 g/mol
LogP3.76
Rot. Bonds6

About methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 69489416) has the molecular formula C23H26ClFN2O5S and a molecular weight of 496.99 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
PubChem CID69489416
Molecular FormulaC23H26ClFN2O5S
Molecular Weight496.99 g/mol
Exact Mass496.12
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H26ClFN2O5S/c1-23(2)10-11-26-21(28)20(13-23)27(33(30,31)18-8-6-17(24)7-9-18)14-16-5-4-15(12-19(16)25)22(29)32-3/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,26,28)
InChIKeyZDDMDGDZJHZCBR-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
CID 68623347
4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 68625318
4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
CID 69489606
4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
CID 69489487
4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-2-fluoro-3-methylbenzoic acid
CID 151909307
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 68623748
4-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide;4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]benzenesulfonamide
CID 87700761
4-chloro-N-[(3R)-5,5-dimethyl-2-oxoazepan-3-yl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 11684539
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate (CID 69489416) is methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is ZDDMDGDZJHZCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O5S/c1-23(2)10-11-26-21(28)20(13-23)27(33(30,31)18-8-6-17(24)7-9-18)14-16-5-4-15(12-19(16)25)22(29)32-3/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 496.99 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 69489416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).