4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one

C9H11ClN4O3S — CID 65366121

IUPAC4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cnc(Cl)nc2)CCCN1
InChIInChI=1S/C9H11ClN4O3S/c10-9-12-4-7(5-13-9)18(16,17)14-3-1-2-11-8(15)6-14/h4-5H,1-3,6H2,(H,11,15)
InChIKeySTVQRJCSGCBVSN-UHFFFAOYSA-N
MW290.73 g/mol
LogP-0.36
Rot. Bonds2

About 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one

4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one (PubChem CID 65366121) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
PubChem CID65366121
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC Name4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cnc(Cl)nc2)CCCN1
InChIInChI=1S/C9H11ClN4O3S/c10-9-12-4-7(5-13-9)18(16,17)14-3-1-2-11-8(15)6-14/h4-5H,1-3,6H2,(H,11,15)
InChIKeySTVQRJCSGCBVSN-UHFFFAOYSA-N
XLogP-0.36
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
CID 65363865
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
4-(2-chloropyrimidin-5-yl)sulfonylthiomorpholine
CID 43456484
4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 65361241
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
CID 55249605
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054
4-[(3-amino-2-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 103306320
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975901
4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
CID 47265881
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one (CID 65366121) is 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2cnc(Cl)nc2)CCCN1.
What is the InChIKey of 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is STVQRJCSGCBVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c10-9-12-4-7(5-13-9)18(16,17)14-3-1-2-11-8(15)6-14/h4-5H,1-3,6H2,(H,11,15).
What are the key properties of 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one?
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 290.73 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 65366121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).