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

C18H23N3O5S — CID 9107198

IUPAC(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccccc1[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C18H23N3O5S/c1-20(2)17(14-7-5-6-8-18(14)26-3)12-19-15-10-9-13(27(4,24)25)11-16(15)21(22)23/h5-11,17,19H,12H2,1-4H3/t17-/m0/s1
InChIKeyHTSHXEOSLBTOHZ-KRWDZBQOSA-N
MW393.47 g/mol
LogP2.72
Rot. Bonds8

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

(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 9107198) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID9107198
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccccc1[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C18H23N3O5S/c1-20(2)17(14-7-5-6-8-18(14)26-3)12-19-15-10-9-13(27(4,24)25)11-16(15)21(22)23/h5-11,17,19H,12H2,1-4H3/t17-/m0/s1
InChIKeyHTSHXEOSLBTOHZ-KRWDZBQOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
CID 42909444
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (CID 9107198) is (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is COc1ccccc1[C@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N(C)C.
What is the InChIKey of (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is HTSHXEOSLBTOHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-20(2)17(14-7-5-6-8-18(14)26-3)12-19-15-10-9-13(27(4,24)25)11-16(15)21(22)23/h5-11,17,19H,12H2,1-4H3/t17-/m0/s1.
What are the key properties of (1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
(1R)-1-(2-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-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 9107198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).