4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide

C18H24N4O4S — CID 55347014

IUPAC4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-4-13-5-7-14(8-6-13)18(21(2)3)12-20-16-10-9-15(27(19,25)26)11-17(16)22(23)24/h5-11,18,20H,4,12H2,1-3H3,(H2,19,25,26)
InChIKeyAMKQERNCSUJGFX-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.52
Rot. Bonds8

About 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide

4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55347014) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID55347014
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-4-13-5-7-14(8-6-13)18(21(2)3)12-20-16-10-9-15(27(19,25)26)11-17(16)22(23)24/h5-11,18,20H,4,12H2,1-3H3,(H2,19,25,26)
InChIKeyAMKQERNCSUJGFX-UHFFFAOYSA-N
XLogP2.52
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
CID 55512101
2-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 87020755
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide (CID 55347014) is 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide is CCc1ccc(C(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])N(C)C)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is AMKQERNCSUJGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-13-5-7-14(8-6-13)18(21(2)3)12-20-16-10-9-15(27(19,25)26)11-17(16)22(23)24/h5-11,18,20H,4,12H2,1-3H3,(H2,19,25,26).
What are the key properties of 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55347014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).