1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C13H17F3N4O2S — CID 154580992

IUPAC1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-4-5-17-12(18-11)19-6-1-7-20(9-8-19)23(21,22)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyDQAGDMQAAACGNB-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.50
Rot. Bonds3

About 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 154580992) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID154580992
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2S/c14-13(15,16)11-4-5-17-12(18-11)19-6-1-7-20(9-8-19)23(21,22)10-2-3-10/h4-5,10H,1-3,6-9H2
InChIKeyDQAGDMQAAACGNB-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane (CID 154580992) is 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is DQAGDMQAAACGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c14-13(15,16)11-4-5-17-12(18-11)19-6-1-7-20(9-8-19)23(21,22)10-2-3-10/h4-5,10H,1-3,6-9H2.
What are the key properties of 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane?
1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 350.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 154580992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).