6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane

C20H25FN2O4S2 — CID 71119324

IUPAC6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CC(F)CN(S(=O)(=O)c3ccc(C)cc3)C(C)C2)cc1
InChIInChI=1S/C20H25FN2O4S2/c1-15-4-8-19(9-5-15)28(24,25)22-12-17(3)23(14-18(21)13-22)29(26,27)20-10-6-16(2)7-11-20/h4-11,17-18H,12-14H2,1-3H3
InChIKeyICWUEOPDAPWMKZ-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.73
Rot. Bonds4

About 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane

6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 71119324) has the molecular formula C20H25FN2O4S2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID71119324
Molecular FormulaC20H25FN2O4S2
Molecular Weight440.56 g/mol
Exact Mass440.12
IUPAC Name6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CC(F)CN(S(=O)(=O)c3ccc(C)cc3)C(C)C2)cc1
InChIInChI=1S/C20H25FN2O4S2/c1-15-4-8-19(9-5-15)28(24,25)22-12-17(3)23(14-18(21)13-22)29(26,27)20-10-6-16(2)7-11-20/h4-11,17-18H,12-14H2,1-3H3
InChIKeyICWUEOPDAPWMKZ-UHFFFAOYSA-N
XLogP2.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 71119324) is 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CC(F)CN(S(=O)(=O)c3ccc(C)cc3)C(C)C2)cc1.
What is the InChIKey of 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is ICWUEOPDAPWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S2/c1-15-4-8-19(9-5-15)28(24,25)22-12-17(3)23(14-18(21)13-22)29(26,27)20-10-6-16(2)7-11-20/h4-11,17-18H,12-14H2,1-3H3.
What are the key properties of 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane?
6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 440.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 71119324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).