methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate

C19H27ClN2O5S — CID 11339426

IUPACmethyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate
SMILESCOC(=O)CCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O5S/c1-27-18(23)8-3-2-6-14-22(17-7-4-5-13-21-19(17)24)28(25,26)16-11-9-15(20)10-12-16/h9-12,17H,2-8,13-14H2,1H3,(H,21,24)
InChIKeyFSVCHVJZDUOGGI-UHFFFAOYSA-N
MW430.95 g/mol
LogP2.73
Rot. Bonds9

About methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate

methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate (PubChem CID 11339426) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate
PubChem CID11339426
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Namemethyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate
SMILESCOC(=O)CCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O5S/c1-27-18(23)8-3-2-6-14-22(17-7-4-5-13-21-19(17)24)28(25,26)16-11-9-15(20)10-12-16/h9-12,17H,2-8,13-14H2,1H3,(H,21,24)
InChIKeyFSVCHVJZDUOGGI-UHFFFAOYSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate (CID 11339426) is methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate is COC(=O)CCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate?
The InChIKey is FSVCHVJZDUOGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-27-18(23)8-3-2-6-14-22(17-7-4-5-13-21-19(17)24)28(25,26)16-11-9-15(20)10-12-16/h9-12,17H,2-8,13-14H2,1H3,(H,21,24).
What are the key properties of methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate?
methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate has a molecular weight of 430.95 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate is sourced from PubChem (CID 11339426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).