1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine

C19H25N3O6S — CID 4841230

IUPAC1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1OC
InChIInChI=1S/C19H25N3O6S/c1-21(2)17(13-6-9-18(27-3)19(10-13)28-4)12-20-15-8-7-14(29(5,25)26)11-16(15)22(23)24/h6-11,17,20H,12H2,1-5H3
InChIKeyFCAZPQZPJLFFSQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.73
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine

1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 4841230) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID4841230
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1OC
InChIInChI=1S/C19H25N3O6S/c1-21(2)17(13-6-9-18(27-3)19(10-13)28-4)12-20-15-8-7-14(29(5,25)26)11-16(15)22(23)24/h6-11,17,20H,12H2,1-5H3
InChIKeyFCAZPQZPJLFFSQ-UHFFFAOYSA-N
XLogP2.73
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine (CID 4841230) is 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is COc1ccc(C(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is FCAZPQZPJLFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-21(2)17(13-6-9-18(27-3)19(10-13)28-4)12-20-15-8-7-14(29(5,25)26)11-16(15)22(23)24/h6-11,17,20H,12H2,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine?
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 423.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4841230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).