[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C22H30N3O2S+ — CID 9433370

IUPAC[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H29N3O2S/c1-5-23-21(26)14-25(6-2)15-22(27)24-18-9-11-19(12-10-18)28-20-13-16(3)7-8-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeySVCSAUOWBKCXQZ-UHFFFAOYSA-O
MW400.57 g/mol
LogP2.43
Rot. Bonds9

About [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 9433370) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID9433370
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)CC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H29N3O2S/c1-5-23-21(26)14-25(6-2)15-22(27)24-18-9-11-19(12-10-18)28-20-13-16(3)7-8-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeySVCSAUOWBKCXQZ-UHFFFAOYSA-O
XLogP2.43
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 22830955
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711752
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295
N-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-ethoxybenzamide
CID 2566216
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433372
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]cyclopropanecarboxamide
CID 7925847
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757122
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584517

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 9433370) is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1.
What is the InChIKey of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is SVCSAUOWBKCXQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-5-23-21(26)14-25(6-2)15-22(27)24-18-9-11-19(12-10-18)28-20-13-16(3)7-8-17(20)4/h7-13H,5-6,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 9433370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).