1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane

C12H17ClN4O2S — CID 154580991

IUPAC1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C12H17ClN4O2S/c13-10-8-14-12(15-9-10)16-4-1-5-17(7-6-16)20(18,19)11-2-3-11/h8-9,11H,1-7H2
InChIKeyAHHJZLDBBQVQLG-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.13
Rot. Bonds3

About 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane

1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane (PubChem CID 154580991) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
PubChem CID154580991
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Name1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C12H17ClN4O2S/c13-10-8-14-12(15-9-10)16-4-1-5-17(7-6-16)20(18,19)11-2-3-11/h8-9,11H,1-7H2
InChIKeyAHHJZLDBBQVQLG-UHFFFAOYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane (CID 154580991) is 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
The InChIKey is AHHJZLDBBQVQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c13-10-8-14-12(15-9-10)16-4-1-5-17(7-6-16)20(18,19)11-2-3-11/h8-9,11H,1-7H2.
What are the key properties of 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane?
1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane has a molecular weight of 316.81 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane is sourced from PubChem (CID 154580991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).