1-(2-chloro-5-nitrophenyl)sulfonylazepane

C12H15ClN2O4S — CID 7738112

IUPAC1-(2-chloro-5-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C12H15ClN2O4S/c13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
InChIKeyIFNWATDGEYDLRY-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.81
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonylazepane

1-(2-chloro-5-nitrophenyl)sulfonylazepane (PubChem CID 7738112) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonylazepane
PubChem CID7738112
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C12H15ClN2O4S/c13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
InChIKeyIFNWATDGEYDLRY-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

2-Chloro-5-nitrobenzenesulfonic acid
CID 7310
2-Chloro-5-nitrobenzenesulfonamide
CID 66784
2-Chloro-5-nitrobenzenesulfonyl chloride
CID 20630
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
Benzenesulfonic acid, 2-chloro-5-nitro-, sodium salt (1:1)
CID 70350
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
1-Chloro-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 4417186
1-Chloro-2-[(4-methylpiperazinyl)sulfonyl]-4-nitrobenzene
CID 3126365
1-(4-Chloro-3-nitrobenzenesulfonyl)azepane
CID 3114950
4-chloro-3-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 44297089
1-(4-Chloro-3-nitrobenzenesulfonyl)pyrrolidine
CID 2768393

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylazepane?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylazepane (CID 7738112) is 1-(2-chloro-5-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonylazepane?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonylazepane is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonylazepane?
The InChIKey is IFNWATDGEYDLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonylazepane?
1-(2-chloro-5-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-5-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 7738112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).