N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide

C19H21FN4O5S — CID 25336344

IUPACN-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21FN4O5S/c1-22(13-19(25)21-15-6-4-5-14(20)11-15)17-8-7-16(24(26)27)12-18(17)30(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,25)
InChIKeyYJYURAMIBQTEOA-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.59
Rot. Bonds7

About N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide

N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide (PubChem CID 25336344) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
PubChem CID25336344
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC NameN-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21FN4O5S/c1-22(13-19(25)21-15-6-4-5-14(20)11-15)17-8-7-16(24(26)27)12-18(17)30(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,25)
InChIKeyYJYURAMIBQTEOA-UHFFFAOYSA-N
XLogP2.59
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560016
N-(3-fluorophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9250556
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 24978691
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
2-(4-bromo-2-fluoro-N-methylanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 60585244
2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346767
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8961793
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide (CID 25336344) is N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide is CN(CC(=O)Nc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide?
The InChIKey is YJYURAMIBQTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c1-22(13-19(25)21-15-6-4-5-14(20)11-15)17-8-7-16(24(26)27)12-18(17)30(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,25).
What are the key properties of N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide?
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide has a molecular weight of 436.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide is sourced from PubChem (CID 25336344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).