1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C18H21FN2O4S2 — CID 18097098

IUPAC1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H21FN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3
InChIKeyWZEPHLAFINLGOB-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 18097098) has the molecular formula C18H21FN2O4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID18097098
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC Name1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H21FN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3
InChIKeyWZEPHLAFINLGOB-UHFFFAOYSA-N
XLogP2.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 18097098) is 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is WZEPHLAFINLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-15-7-9-16(10-8-15)26(22,23)20-11-4-12-21(14-13-20)27(24,25)18-6-3-2-5-17(18)19/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 412.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 18097098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).