(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine

C18H23N3O5S — CID 7760887

IUPAC(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H23N3O5S/c1-20(2)18(13-5-7-14(26-3)8-6-13)12-19-16-10-9-15(27(4,24)25)11-17(16)21(22)23/h5-11,18-19H,12H2,1-4H3/t18-/m0/s1
InChIKeyLCKHVHBZZWVGMI-SFHVURJKSA-N
MW393.47 g/mol
LogP2.72
Rot. Bonds8

About (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine

(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 7760887) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID7760887
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H23N3O5S/c1-20(2)18(13-5-7-14(26-3)8-6-13)12-19-16-10-9-15(27(4,24)25)11-17(16)21(22)23/h5-11,18-19H,12H2,1-4H3/t18-/m0/s1
InChIKeyLCKHVHBZZWVGMI-SFHVURJKSA-N
XLogP2.72
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.72
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

(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (CID 7760887) is (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is COc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1.
What is the InChIKey of (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is LCKHVHBZZWVGMI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-20(2)18(13-5-7-14(26-3)8-6-13)12-19-16-10-9-15(27(4,24)25)11-17(16)21(22)23/h5-11,18-19H,12H2,1-4H3/t18-/m0/s1.
What are the key properties of (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 393.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 7760887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).