benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H20F2N2O4S — CID 3511319

IUPACbenzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N2O4S/c20-16-8-4-9-17(21)18(16)28(25,26)23-11-5-10-22(12-13-23)19(24)27-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyYCDGHXGZXGKQJF-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.00
Rot. Bonds4

About benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 3511319) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID3511319
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Namebenzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N2O4S/c20-16-8-4-9-17(21)18(16)28(25,26)23-11-5-10-22(12-13-23)19(24)27-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyYCDGHXGZXGKQJF-UHFFFAOYSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 3511319) is benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is YCDGHXGZXGKQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c20-16-8-4-9-17(21)18(16)28(25,26)23-11-5-10-22(12-13-23)19(24)27-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2.
What are the key properties of benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3511319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).