4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane

C11H14Cl2N2O3S — CID 64608037

IUPAC4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CCCO1
InChIInChI=1S/C11H14Cl2N2O3S/c1-8-7-15(3-2-4-18-8)19(16,17)9-5-10(12)11(13)14-6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyRQNKLGOTDHBLQP-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.19
Rot. Bonds2

About 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane (PubChem CID 64608037) has the molecular formula C11H14Cl2N2O3S and a molecular weight of 325.22 g/mol. Its IUPAC name is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
PubChem CID64608037
Molecular FormulaC11H14Cl2N2O3S
Molecular Weight325.22 g/mol
Exact Mass324.01
IUPAC Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CCCO1
InChIInChI=1S/C11H14Cl2N2O3S/c1-8-7-15(3-2-4-18-8)19(16,17)9-5-10(12)11(13)14-6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyRQNKLGOTDHBLQP-UHFFFAOYSA-N
XLogP2.19
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
CID 64608038
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-ethylmorpholine
CID 64623353
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539
[5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrimidin-2-yl]hydrazine
CID 62967611
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2,6-trimethylmorpholine
CID 64608987
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 81452514
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpiperidin-4-amine
CID 64606820

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane (CID 64608037) is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane is CC1CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CCCO1.
What is the InChIKey of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane?
The InChIKey is RQNKLGOTDHBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O3S/c1-8-7-15(3-2-4-18-8)19(16,17)9-5-10(12)11(13)14-6-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane?
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane has a molecular weight of 325.22 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 64608037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).