1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one

C10H12ClN3O3S — CID 63004443

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cccnc2Cl)CCN1
InChIInChI=1S/C10H12ClN3O3S/c11-10-8(2-1-4-13-10)18(16,17)14-6-3-9(15)12-5-7-14/h1-2,4H,3,5-7H2,(H,12,15)
InChIKeySEHWRDVDYUICKK-UHFFFAOYSA-N
MW289.74 g/mol
LogP0.25
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one

1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one (PubChem CID 63004443) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
PubChem CID63004443
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cccnc2Cl)CCN1
InChIInChI=1S/C10H12ClN3O3S/c11-10-8(2-1-4-13-10)18(16,17)14-6-3-9(15)12-5-7-14/h1-2,4H,3,5-7H2,(H,12,15)
InChIKeySEHWRDVDYUICKK-UHFFFAOYSA-N
XLogP0.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one (CID 63004443) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2cccnc2Cl)CCN1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one?
The InChIKey is SEHWRDVDYUICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c11-10-8(2-1-4-13-10)18(16,17)14-6-3-9(15)12-5-7-14/h1-2,4H,3,5-7H2,(H,12,15).
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one?
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one has a molecular weight of 289.74 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).