(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine

C11H15N3O4S — CID 115302171

IUPAC(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@H](N)C1
InChIInChI=1S/C11H15N3O4S/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/t9-/m0/s1
InChIKeyYILDQEMUPMXKJY-VIFPVBQESA-N
MW285.32 g/mol
LogP0.62
Rot. Bonds3

About (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine

(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine (PubChem CID 115302171) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
PubChem CID115302171
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@H](N)C1
InChIInChI=1S/C11H15N3O4S/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/t9-/m0/s1
InChIKeyYILDQEMUPMXKJY-VIFPVBQESA-N
XLogP0.62
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.62
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

(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
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
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-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959880
1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
(3S)-1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine
CID 94340426
5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 155962571

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine (CID 115302171) is (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC[C@H](N)C1.
What is the InChIKey of (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine?
The InChIKey is YILDQEMUPMXKJY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4S/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/t9-/m0/s1.
What are the key properties of (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine?
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine has a molecular weight of 285.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 115302171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).