N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

C15H20F3N3O5S — CID 52506203

IUPACN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCOCCN1CC[C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20F3N3O5S/c1-26-7-6-20-5-4-11(10-20)9-19-13-3-2-12(8-14(13)21(22)23)27(24,25)15(16,17)18/h2-3,8,11,19H,4-7,9-10H2,1H3/t11-/m0/s1
InChIKeyXTECGRRJJNUVJF-NSHDSACASA-N
MW411.40 g/mol
LogP2.27
Rot. Bonds8

About N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 52506203) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID52506203
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCOCCN1CC[C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20F3N3O5S/c1-26-7-6-20-5-4-11(10-20)9-19-13-3-2-12(8-14(13)21(22)23)27(24,25)15(16,17)18/h2-3,8,11,19H,4-7,9-10H2,1H3/t11-/m0/s1
InChIKeyXTECGRRJJNUVJF-NSHDSACASA-N
XLogP2.27
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 131931555
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
[[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 175102257
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
CID 71854386
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 52506203) is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is COCCN1CC[C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is XTECGRRJJNUVJF-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3N3O5S/c1-26-7-6-20-5-4-11(10-20)9-19-13-3-2-12(8-14(13)21(22)23)27(24,25)15(16,17)18/h2-3,8,11,19H,4-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 411.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 52506203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).