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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Related Compounds

5-fluoro-2-(4-piperidin-1-ylsulfonylpiperidin-1-yl)pyrimidine
CID 146140740
1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane
CID 154583464
1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 154580992
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 163343947
4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
CID 134160397
1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane
CID 143565905
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154583443
1-cyclopropylsulfonyl-4-(6-methyl-2-pyridinyl)-1,4-diazepane
CID 163346171
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)cyclopropanesulfonamide
CID 122298341
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
5-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 172880679

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).