1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

C14H23F3N4O4S2 — CID 91816913

IUPAC1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4O4S2/c1-11-13(12(2)19(3)18-11)27(24,25)21-7-4-6-20(8-9-21)26(22,23)10-5-14(15,16)17/h4-10H2,1-3H3
InChIKeyQOKDTFGNGPVUJB-UHFFFAOYSA-N
MW432.49 g/mol
LogP1.02
Rot. Bonds5

About 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 91816913) has the molecular formula C14H23F3N4O4S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID91816913
Molecular FormulaC14H23F3N4O4S2
Molecular Weight432.49 g/mol
Exact Mass432.11
IUPAC Name1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4O4S2/c1-11-13(12(2)19(3)18-11)27(24,25)21-7-4-6-20(8-9-21)26(22,23)10-5-14(15,16)17/h4-10H2,1-3H3
InChIKeyQOKDTFGNGPVUJB-UHFFFAOYSA-N
XLogP1.02
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 91816913) is 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is QOKDTFGNGPVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O4S2/c1-11-13(12(2)19(3)18-11)27(24,25)21-7-4-6-20(8-9-21)26(22,23)10-5-14(15,16)17/h4-10H2,1-3H3.
What are the key properties of 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 432.49 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropylsulfonyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 91816913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).