(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine

C18H20F3N3O5S — CID 41080539

IUPAC(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCOc1cccc([C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C18H20F3N3O5S/c1-23(2)17(12-5-4-6-13(9-12)29-3)11-22-15-8-7-14(10-16(15)24(25)26)30(27,28)18(19,20)21/h4-10,17,22H,11H2,1-3H3/t17-/m1/s1
InChIKeyWSAARFFRRVDVEA-QGZVFWFLSA-N
MW447.44 g/mol
LogP3.61
Rot. Bonds8

About (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine

(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (PubChem CID 41080539) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
PubChem CID41080539
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
SMILESCOc1cccc([C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C18H20F3N3O5S/c1-23(2)17(12-5-4-6-13(9-12)29-3)11-22-15-8-7-14(10-16(15)24(25)26)30(27,28)18(19,20)21/h4-10,17,22H,11H2,1-3H3/t17-/m1/s1
InChIKeyWSAARFFRRVDVEA-QGZVFWFLSA-N
XLogP3.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.61
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

1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 96529886
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 43019832
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine (CID 41080539) is (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is COc1cccc([C@@H](CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])N(C)C)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
The InChIKey is WSAARFFRRVDVEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-23(2)17(12-5-4-6-13(9-12)29-3)11-22-15-8-7-14(10-16(15)24(25)26)30(27,28)18(19,20)21/h4-10,17,22H,11H2,1-3H3/t17-/m1/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine?
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine has a molecular weight of 447.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 41080539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).