1-(2-chloro-6-nitrophenyl)sulfonylazepane

C12H15ClN2O4S — CID 47952505

IUPAC1-(2-chloro-6-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H15ClN2O4S/c13-10-6-5-7-11(15(16)17)12(10)20(18,19)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2
InChIKeyNWPBYTCMZCGFRK-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.81
Rot. Bonds3

About 1-(2-chloro-6-nitrophenyl)sulfonylazepane

1-(2-chloro-6-nitrophenyl)sulfonylazepane (PubChem CID 47952505) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)sulfonylazepane
PubChem CID47952505
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name1-(2-chloro-6-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H15ClN2O4S/c13-10-6-5-7-11(15(16)17)12(10)20(18,19)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2
InChIKeyNWPBYTCMZCGFRK-UHFFFAOYSA-N
XLogP2.81
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
1-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonylazepane?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonylazepane (CID 47952505) is 1-(2-chloro-6-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)sulfonylazepane?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)sulfonylazepane is O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)sulfonylazepane?
The InChIKey is NWPBYTCMZCGFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-10-6-5-7-11(15(16)17)12(10)20(18,19)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2.
What are the key properties of 1-(2-chloro-6-nitrophenyl)sulfonylazepane?
1-(2-chloro-6-nitrophenyl)sulfonylazepane has a molecular weight of 318.78 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 47952505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).