methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C20H23ClN2O6S — CID 3753076

IUPACmethyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3Cl)CC2)o1
InChIInChI=1S/C20H23ClN2O6S/c1-28-20(25)18-7-4-14(29-18)13-22-8-3-9-23(11-10-22)19(24)16-6-5-15(12-17(16)21)30(2,26)27/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyFWPFMBQYHICHLS-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.47
Rot. Bonds5

About methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3753076) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3753076
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Namemethyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3Cl)CC2)o1
InChIInChI=1S/C20H23ClN2O6S/c1-28-20(25)18-7-4-14(29-18)13-22-8-3-9-23(11-10-22)19(24)16-6-5-15(12-17(16)21)30(2,26)27/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyFWPFMBQYHICHLS-UHFFFAOYSA-N
XLogP2.47
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3753076) is methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3Cl)CC2)o1.
What is the InChIKey of methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is FWPFMBQYHICHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-28-20(25)18-7-4-14(29-18)13-22-8-3-9-23(11-10-22)19(24)16-6-5-15(12-17(16)21)30(2,26)27/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3753076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).