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

C13H19N3O4S — CID 103576311

IUPAC1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)C(N)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-8-4-11(16(17)18)5-13(10(8)3)21(19,20)15-6-9(2)12(14)7-15/h4-5,9,12H,6-7,14H2,1-3H3
InChIKeyVRMIQFVEQCVMSC-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.18
Rot. Bonds3

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

1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine (PubChem CID 103576311) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
PubChem CID103576311
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)C(N)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-8-4-11(16(17)18)5-13(10(8)3)21(19,20)15-6-9(2)12(14)7-15/h4-5,9,12H,6-7,14H2,1-3H3
InChIKeyVRMIQFVEQCVMSC-UHFFFAOYSA-N
XLogP1.18
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.18
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-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576250
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(5-chloro-2-methylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576451
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
CID 60534645
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 107328373
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 103576385

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine (CID 103576311) is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)C(N)C2)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
The InChIKey is VRMIQFVEQCVMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-4-11(16(17)18)5-13(10(8)3)21(19,20)15-6-9(2)12(14)7-15/h4-5,9,12H,6-7,14H2,1-3H3.
What are the key properties of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine?
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103576311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).