N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline

C16H19N5O4S — CID 133307727

IUPACN-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
SMILESCN(Cc1cnccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H19N5O4S/c1-19(12-13-11-17-6-7-18-13)15-5-4-14(21(22)23)10-16(15)26(24,25)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyOQUQRKXMMAUSCQ-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.81
Rot. Bonds6

About N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline

N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 133307727) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID133307727
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC NameN-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
SMILESCN(Cc1cnccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H19N5O4S/c1-19(12-13-11-17-6-7-18-13)15-5-4-14(21(22)23)10-16(15)26(24,25)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyOQUQRKXMMAUSCQ-UHFFFAOYSA-N
XLogP1.81
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 133307729
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 98773617
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline (CID 133307727) is N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline is CN(Cc1cnccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is OQUQRKXMMAUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-19(12-13-11-17-6-7-18-13)15-5-4-14(21(22)23)10-16(15)26(24,25)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline?
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 377.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 133307727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).