N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine

C13H19N3O4S — CID 115316991

IUPACN-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-9-10-4-3-7-15(10)12-6-5-11(21(2,19)20)8-13(12)16(17)18/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyWWFVZNJYHDCRIU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.19
Rot. Bonds5

About N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine

N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine (PubChem CID 115316991) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
PubChem CID115316991
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
SMILESCNCC1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-9-10-4-3-7-15(10)12-6-5-11(21(2,19)20)8-13(12)16(17)18/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyWWFVZNJYHDCRIU-UHFFFAOYSA-N
XLogP1.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.19
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-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317009
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 52501124
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
N-methyl-1-[1-(8-nitroquinolin-4-yl)pyrrolidin-2-yl]methanamine
CID 83067222
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
CID 95764746

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine (CID 115316991) is N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine is CNCC1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
The InChIKey is WWFVZNJYHDCRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-9-10-4-3-7-15(10)12-6-5-11(21(2,19)20)8-13(12)16(17)18/h5-6,8,10,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine?
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine has a molecular weight of 313.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115316991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).