N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C20H25N3O4S — CID 18289993

IUPACN-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-16-6-8-17(9-7-16)15-21(2)19-11-10-18(23(24)25)14-20(19)28(26,27)22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyOUEIANURRVTYRS-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.58
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 18289993) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID18289993
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-16-6-8-17(9-7-16)15-21(2)19-11-10-18(23(24)25)14-20(19)28(26,27)22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyOUEIANURRVTYRS-UHFFFAOYSA-N
XLogP3.58
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 98773617
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 18289993) is N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is CCc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is OUEIANURRVTYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-16-6-8-17(9-7-16)15-21(2)19-11-10-18(23(24)25)14-20(19)28(26,27)22-12-4-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 403.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 18289993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).