(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

C11H16ClN3O4S — CID 119962817

IUPAC(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-3-2-4-10(14(15)16)11(8)19(17,18)13-6-5-9(12)7-13;/h2-4,9H,5-7,12H2,1H3;1H/t9-;/m1./s1
InChIKeyMISIKLSMSLDETL-SBSPUUFOSA-N
MW321.79 g/mol
LogP1.05
Rot. Bonds3

About (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 119962817) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID119962817
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-3-2-4-10(14(15)16)11(8)19(17,18)13-6-5-9(12)7-13;/h2-4,9H,5-7,12H2,1H3;1H/t9-;/m1./s1
InChIKeyMISIKLSMSLDETL-SBSPUUFOSA-N
XLogP1.05
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.05
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

(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959880
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-amine
CID 119959190
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
CID 107070815
1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971606
(3S)-1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993401

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (CID 119962817) is (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is MISIKLSMSLDETL-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c1-8-3-2-4-10(14(15)16)11(8)19(17,18)13-6-5-9(12)7-13;/h2-4,9H,5-7,12H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119962817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).