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

C12H18ClN3O4S — CID 162393948

IUPAC(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESC[C@@H]1CNCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-13-7-4-8-14(10)20(18,19)12-6-3-2-5-11(12)15(16)17;/h2-3,5-6,10,13H,4,7-9H2,1H3;1H/t10-;/m1./s1
InChIKeyZAEBEUHUVPKQHK-HNCPQSOCSA-N
MW335.81 g/mol
LogP1.39
Rot. Bonds3

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

(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 162393948) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID162393948
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESC[C@@H]1CNCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-10-9-13-7-4-8-14(10)20(18,19)12-6-3-2-5-11(12)15(16)17;/h2-3,5-6,10,13H,4,7-9H2,1H3;1H/t10-;/m1./s1
InChIKeyZAEBEUHUVPKQHK-HNCPQSOCSA-N
XLogP1.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.39
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

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2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
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CID 120717030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 162393948) is (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is C[C@@H]1CNCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is ZAEBEUHUVPKQHK-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-10-9-13-7-4-8-14(10)20(18,19)12-6-3-2-5-11(12)15(16)17;/h2-3,5-6,10,13H,4,7-9H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride?
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 162393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).