N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline

C19H21ClFN3O4S — CID 133414624

IUPACN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCN1CCC(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-23-9-8-13(18(23)12-6-7-14(20)15(21)10-12)11-22-16-4-3-5-17(29(2,27)28)19(16)24(25)26/h3-7,10,13,18,22H,8-9,11H2,1-2H3
InChIKeyPAFQSVJBVJOZOA-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.90
Rot. Bonds6

About N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline

N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414624) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133414624
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCN1CCC(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-23-9-8-13(18(23)12-6-7-14(20)15(21)10-12)11-22-16-4-3-5-17(29(2,27)28)19(16)24(25)26/h3-7,10,13,18,22H,8-9,11H2,1-2H3
InChIKeyPAFQSVJBVJOZOA-UHFFFAOYSA-N
XLogP3.90
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.90
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

7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137272346
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 146084811
N-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 124776926
[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431188
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133414624) is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline is CN1CCC(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is PAFQSVJBVJOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-23-9-8-13(18(23)12-6-7-14(20)15(21)10-12)11-22-16-4-3-5-17(29(2,27)28)19(16)24(25)26/h3-7,10,13,18,22H,8-9,11H2,1-2H3.
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 441.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).