6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane

C19H22F2N2O4S2 — CID 12008324

IUPAC6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N2O4S2/c1-15-3-7-17(8-4-15)28(24,25)22-11-12-23(14-19(20,21)13-22)29(26,27)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyDWJQDZZPINERFF-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.63
Rot. Bonds4

About 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane

6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 12008324) has the molecular formula C19H22F2N2O4S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID12008324
Molecular FormulaC19H22F2N2O4S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C19H22F2N2O4S2/c1-15-3-7-17(8-4-15)28(24,25)22-11-12-23(14-19(20,21)13-22)29(26,27)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyDWJQDZZPINERFF-UHFFFAOYSA-N
XLogP2.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 12008324) is 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC(F)(F)C2)cc1.
What is the InChIKey of 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is DWJQDZZPINERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S2/c1-15-3-7-17(8-4-15)28(24,25)22-11-12-23(14-19(20,21)13-22)29(26,27)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3.
What are the key properties of 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 444.53 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 12008324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).