4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

C22H33N2O3S2+ — CID 4547942

IUPAC4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1
InChIInChI=1S/C22H32N2O3S2/c1-22(2,3)19-7-9-21(10-8-19)29(25,26)24(18-20-6-4-17-28-20)12-5-11-23-13-15-27-16-14-23/h4,6-10,17H,5,11-16,18H2,1-3H3/p+1
InChIKeyBXADJPLLDWAWKL-UHFFFAOYSA-O
MW437.65 g/mol
LogP2.54
Rot. Bonds8

About 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 4547942) has the molecular formula C22H33N2O3S2+ and a molecular weight of 437.65 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID4547942
Molecular FormulaC22H33N2O3S2+
Molecular Weight437.65 g/mol
Exact Mass437.19
IUPAC Name4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1
InChIInChI=1S/C22H32N2O3S2/c1-22(2,3)19-7-9-21(10-8-19)29(25,26)24(18-20-6-4-17-28-20)12-5-11-23-13-15-27-16-14-23/h4,6-10,17H,5,11-16,18H2,1-3H3/p+1
InChIKeyBXADJPLLDWAWKL-UHFFFAOYSA-O
XLogP2.54
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521
N-ethyl-4-(methylamino)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437377
N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55559916
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646
N-(2-methoxyethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31771604
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3687313
N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
CID 126460321

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 4547942) is 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is BXADJPLLDWAWKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2O3S2/c1-22(2,3)19-7-9-21(10-8-19)29(25,26)24(18-20-6-4-17-28-20)12-5-11-23-13-15-27-16-14-23/h4,6-10,17H,5,11-16,18H2,1-3H3/p+1.
What are the key properties of 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 437.65 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4547942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).