N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

C16H14F3N3O4S — CID 55393742

IUPACN-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N(Cc1ccccn1)C1CC1
InChIInChI=1S/C16H14F3N3O4S/c17-16(18,19)27(25,26)13-6-7-14(15(9-13)22(23)24)21(12-4-5-12)10-11-3-1-2-8-20-11/h1-3,6-9,12H,4-5,10H2
InChIKeyOVCUWVYFUPJXRF-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.45
Rot. Bonds6

About N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 55393742) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID55393742
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC NameN-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N(Cc1ccccn1)C1CC1
InChIInChI=1S/C16H14F3N3O4S/c17-16(18,19)27(25,26)13-6-7-14(15(9-13)22(23)24)21(12-4-5-12)10-11-3-1-2-8-20-11/h1-3,6-9,12H,4-5,10H2
InChIKeyOVCUWVYFUPJXRF-UHFFFAOYSA-N
XLogP3.45
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55393741
4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 55393879
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794891
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
N-cyclopropyl-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 133397265
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 55393742) is N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N(Cc1ccccn1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is OVCUWVYFUPJXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c17-16(18,19)27(25,26)13-6-7-14(15(9-13)22(23)24)21(12-4-5-12)10-11-3-1-2-8-20-11/h1-3,6-9,12H,4-5,10H2.
What are the key properties of N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 401.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 55393742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).