N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline

C12H17N3O4S — CID 62163490

IUPACN-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC1C
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-6-5-10(15(16)17)8-11(12)13-2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyYOBSQYMKQSLZAJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.81
Rot. Bonds4

About N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline

N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline (PubChem CID 62163490) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
PubChem CID62163490
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC1C
InChIInChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-6-5-10(15(16)17)8-11(12)13-2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyYOBSQYMKQSLZAJ-UHFFFAOYSA-N
XLogP1.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.81
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

N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline
CID 62150394
[2-(3-methylpiperidin-1-yl)sulfonyl-5-nitrophenyl]hydrazine
CID 43142204
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990894

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline?
The IUPAC name of N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline (CID 62163490) is N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline.
What is the SMILES notation for N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline?
The canonical SMILES for N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC1C.
What is the InChIKey of N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline?
The InChIKey is YOBSQYMKQSLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-4-3-7-14(9)20(18,19)12-6-5-10(15(16)17)8-11(12)13-2/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline?
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline has a molecular weight of 299.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline is sourced from PubChem (CID 62163490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).