N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide

C22H28N2O2S — CID 22830955

IUPACN-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCNC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C22H28N2O2S/c1-15-6-7-16(2)19(14-15)27-18-10-8-17(9-11-18)24-20(25)12-13-23-21(26)22(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyIRGMIHMRAQEREU-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.95
Rot. Bonds6

About N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 22830955) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID22830955
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCNC(=O)C(C)(C)C)cc2)c1
InChIInChI=1S/C22H28N2O2S/c1-15-6-7-16(2)19(14-15)27-18-10-8-17(9-11-18)24-20(25)12-13-23-21(26)22(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyIRGMIHMRAQEREU-UHFFFAOYSA-N
XLogP4.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433370
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60573431
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
N-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-ethoxybenzamide
CID 2566216
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]cyclopropanecarboxamide
CID 7925847
N-[3-(3,5-difluoroanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18205419
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 18266518
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757122
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
CID 4621295

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 22830955) is N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CCNC(=O)C(C)(C)C)cc2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is IRGMIHMRAQEREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15-6-7-16(2)19(14-15)27-18-10-8-17(9-11-18)24-20(25)12-13-23-21(26)22(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 384.55 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 22830955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).