1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

C11H15Cl2N3O4S — CID 119963349

IUPAC1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCNCC2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O4S.ClH/c12-10-8-9(15(16)17)2-3-11(10)20(18,19)14-6-1-4-13-5-7-14;/h2-3,8,13H,1,4-7H2;1H
InChIKeyVRRMDABOTQYRIG-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963349) has the molecular formula C11H15Cl2N3O4S and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963349
Molecular FormulaC11H15Cl2N3O4S
Molecular Weight356.23 g/mol
Exact Mass355.02
IUPAC Name1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCNCC2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O4S.ClH/c12-10-8-9(15(16)17)2-3-11(10)20(18,19)14-6-1-4-13-5-7-14;/h2-3,8,13H,1,4-7H2;1H
InChIKeyVRRMDABOTQYRIG-UHFFFAOYSA-N
XLogP1.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
1-(2-chloro-4-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714276
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
1-(2-chloro-4-fluorophenyl)sulfonylpiperazine;hydrochloride
CID 119961774
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963349) is 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCNCC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is VRRMDABOTQYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S.ClH/c12-10-8-9(15(16)17)2-3-11(10)20(18,19)14-6-1-4-13-5-7-14;/h2-3,8,13H,1,4-7H2;1H.
What are the key properties of 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 356.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).