1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine

C12H17N3O5S — CID 103576250

IUPAC1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)C(N)C1
InChIInChI=1S/C12H17N3O5S/c1-8-6-14(7-10(8)13)21(18,19)12-5-9(15(16)17)3-4-11(12)20-2/h3-5,8,10H,6-7,13H2,1-2H3
InChIKeyISDXAFQTRKFZQZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.57
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine

1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine (PubChem CID 103576250) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
PubChem CID103576250
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)C(N)C1
InChIInChI=1S/C12H17N3O5S/c1-8-6-14(7-10(8)13)21(18,19)12-5-9(15(16)17)3-4-11(12)20-2/h3-5,8,10H,6-7,13H2,1-2H3
InChIKeyISDXAFQTRKFZQZ-UHFFFAOYSA-N
XLogP0.57
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576375
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine (CID 103576250) is 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)C(N)C1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The InChIKey is ISDXAFQTRKFZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-6-14(7-10(8)13)21(18,19)12-5-9(15(16)17)3-4-11(12)20-2/h3-5,8,10H,6-7,13H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine has a molecular weight of 315.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103576250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).