3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide

C18H25N3O4S2 — CID 55512101

IUPAC3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
SMILESCCc1ccc(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)N(C)C)cc1
InChIInChI=1S/C18H25N3O4S2/c1-4-14-8-10-15(11-9-14)18(21(2)3)13-20-27(24,25)17-7-5-6-16(12-17)26(19,22)23/h5-12,18,20H,4,13H2,1-3H3,(H2,19,22,23)
InChIKeyWPXCEWMTXBKZIO-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.48
Rot. Bonds8

About 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide

3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide (PubChem CID 55512101) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
PubChem CID55512101
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
SMILESCCc1ccc(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)N(C)C)cc1
InChIInChI=1S/C18H25N3O4S2/c1-4-14-8-10-15(11-9-14)18(21(2)3)13-20-27(24,25)17-7-5-6-16(12-17)26(19,22)23/h5-12,18,20H,4,13H2,1-3H3,(H2,19,22,23)
InChIKeyWPXCEWMTXBKZIO-UHFFFAOYSA-N
XLogP1.48
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 51169696
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 51169700
3-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzene-1,3-disulfonamide
CID 55511765
3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
CID 31065784
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110419561
ethyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]sulfamoyl]benzoate
CID 51969738
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 94081615
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
3-N-(2,2-difluoroethyl)benzene-1,3-disulfonamide
CID 79090939
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51169698

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide (CID 55512101) is 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide is CCc1ccc(C(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)N(C)C)cc1.
What is the InChIKey of 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide?
The InChIKey is WPXCEWMTXBKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-4-14-8-10-15(11-9-14)18(21(2)3)13-20-27(24,25)17-7-5-6-16(12-17)26(19,22)23/h5-12,18,20H,4,13H2,1-3H3,(H2,19,22,23).
What are the key properties of 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide?
3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide has a molecular weight of 411.55 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55512101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).