N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide

C21H28N4O5S2 — CID 3239117

IUPACN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C(CN2CCOCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N4O5S2/c1-18-7-9-20(10-8-18)32(28,29)24-21(17-25-13-15-30-16-14-25)22-11-12-23-31(26,27)19-5-3-2-4-6-19/h2-10,23H,11-17H2,1H3,(H,22,24)
InChIKeyGNAFDVTWNRXNCB-UHFFFAOYSA-N
MW480.61 g/mol
LogP0.98
Rot. Bonds9

About N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide

N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide (PubChem CID 3239117) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide.

Molecular Properties

Compound NameN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide
PubChem CID3239117
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC NameN'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide
SMILESCc1ccc(S(=O)(=O)N/C(CN2CCOCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N4O5S2/c1-18-7-9-20(10-8-18)32(28,29)24-21(17-25-13-15-30-16-14-25)22-11-12-23-31(26,27)19-5-3-2-4-6-19/h2-10,23H,11-17H2,1H3,(H,22,24)
InChIKeyGNAFDVTWNRXNCB-UHFFFAOYSA-N
XLogP0.98
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Morpholino-2-(p-toluenesulfonyl)aminoethane
CID 567713
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-pyrrolidin-1-ylethanimidamide
CID 3241381
N,N'-bis(2-morpholin-4-ylethyl)-1,1'-biphenyl-4,4'-disulfonamide
CID 20967100
4-methyl-N-{5-[2-(morpholin-4-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}benzenesulfonamide
CID 665922
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-morpholin-4-ylethanimidamide
CID 3236967
Benzenesulfonamide, 4-methyl-N-(5-(2-(4-morpholinyl)ethylidene)-4,5-dihydro-2-thiazolyl)-
CID 6447118
Cambridge id 6791667
CID 567925
4-methyl-N-(1-morpholin-4-yl-2-piperidin-1-ylethylidene)benzenesulfonamide
CID 1318179
Cambridge id 6822936
CID 7355187
4-(2-(Cyclohexanecarboximidamido)ethyl)-4-methylmorpholin-4-ium 4-methylbenzenesulfonate
CID 73557440
4-methyl-N-[(1E)-1-(morpholin-4-yl)-2-(piperidin-1-yl)ethylidene]benzenesulfonamide
CID 9568065
N,N'-Bis[2-(tosylamino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 588951

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide?
The IUPAC name of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide (CID 3239117) is N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide.
What is the SMILES notation for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide?
The canonical SMILES for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide is Cc1ccc(S(=O)(=O)N/C(CN2CCOCC2)=N/CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide?
The InChIKey is GNAFDVTWNRXNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-18-7-9-20(10-8-18)32(28,29)24-21(17-25-13-15-30-16-14-25)22-11-12-23-31(26,27)19-5-3-2-4-6-19/h2-10,23H,11-17H2,1H3,(H,22,24).
What are the key properties of N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide?
N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide has a molecular weight of 480.61 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzenesulfonamido)ethyl]-N-(4-methylphenyl)sulfonyl-2-morpholin-4-ylethanimidamide is sourced from PubChem (CID 3239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).