4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide

C22H31N3O5S2 — CID 55703303

IUPAC4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)CCOc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H31N3O5S2/c1-3-25(4-2)15-16-30-22-8-6-5-7-18(22)17-23-31(26,27)20-11-13-21(14-12-20)32(28,29)24-19-9-10-19/h5-8,11-14,19,23-24H,3-4,9-10,15-17H2,1-2H3
InChIKeyNNBYWYXLNCSYLM-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.33
Rot. Bonds13

About 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide

4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide (PubChem CID 55703303) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
PubChem CID55703303
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC Name4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)CCOc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C22H31N3O5S2/c1-3-25(4-2)15-16-30-22-8-6-5-7-18(22)17-23-31(26,27)20-11-13-21(14-12-20)32(28,29)24-19-9-10-19/h5-8,11-14,19,23-24H,3-4,9-10,15-17H2,1-2H3
InChIKeyNNBYWYXLNCSYLM-UHFFFAOYSA-N
XLogP2.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]cyclopropanamine
CID 43277400
(2R)-2-amino-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]propanamide
CID 119848384
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529267
4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
CID 24556290
2-[2-(aminomethyl)phenoxy]-N,N-diethylethanamine
CID 16787209
N-[(2-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 53281595
N-(2-butoxyphenyl)-4-(cyclopropylsulfamoyl)benzamide
CID 55953705
4-(bromomethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 65481384
2-ethoxy-N-ethyl-N-[2-[2-(methylaminomethyl)phenoxy]ethyl]ethanamine
CID 63691253
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 54937034
N-[[2-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]methyl]cyclopropanamine
CID 62418765
2-amino-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzamide
CID 119946527

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide (CID 55703303) is 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide is CCN(CC)CCOc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The InChIKey is NNBYWYXLNCSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S2/c1-3-25(4-2)15-16-30-22-8-6-5-7-18(22)17-23-31(26,27)20-11-13-21(14-12-20)32(28,29)24-19-9-10-19/h5-8,11-14,19,23-24H,3-4,9-10,15-17H2,1-2H3.
What are the key properties of 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide has a molecular weight of 481.64 g/mol, XLogP of 2.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 55703303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).