methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate

C24H29ClN2O5S — CID 69489722

IUPACmethyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-32-23(28)7-4-5-18-8-10-19(11-9-18)17-27(22-6-2-3-16-26-24(22)29)33(30,31)21-14-12-20(25)13-15-21/h8-15,22H,2-7,16-17H2,1H3,(H,26,29)
InChIKeyHLSKGSKBSAYNKJ-UHFFFAOYSA-N
MW493.03 g/mol
LogP3.70
Rot. Bonds9

About methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate

methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate (PubChem CID 69489722) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
PubChem CID69489722
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Namemethyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-32-23(28)7-4-5-18-8-10-19(11-9-18)17-27(22-6-2-3-16-26-24(22)29)33(30,31)21-14-12-20(25)13-15-21/h8-15,22H,2-7,16-17H2,1H3,(H,26,29)
InChIKeyHLSKGSKBSAYNKJ-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate (CID 69489722) is methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate is COC(=O)CCCc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate?
The InChIKey is HLSKGSKBSAYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-32-23(28)7-4-5-18-8-10-19(11-9-18)17-27(22-6-2-3-16-26-24(22)29)33(30,31)21-14-12-20(25)13-15-21/h8-15,22H,2-7,16-17H2,1H3,(H,26,29).
What are the key properties of methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate?
methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate has a molecular weight of 493.03 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate is sourced from PubChem (CID 69489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).