N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C22H28N2O2S — CID 18907359

IUPACN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)cc1C
InChIInChI=1S/C22H28N2O2S/c1-15-9-10-18(11-16(15)2)24-21(26)14-27-19-8-6-7-17(12-19)23-20(25)13-22(3,4)5/h6-12H,13-14H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyHSUSDZKPPKNKCW-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.41
Rot. Bonds6

About N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18907359) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18907359
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)cc1C
InChIInChI=1S/C22H28N2O2S/c1-15-9-10-18(11-16(15)2)24-21(26)14-27-19-8-6-7-17(12-19)23-20(25)13-22(3,4)5/h6-12H,13-14H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyHSUSDZKPPKNKCW-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906207
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-(3-acetylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591501
N-(3,4-dimethylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712476
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9070227
N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900602
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900590
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18907359) is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is Cc1ccc(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)cc1C.
What is the InChIKey of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is HSUSDZKPPKNKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15-9-10-18(11-16(15)2)24-21(26)14-27-19-8-6-7-17(12-19)23-20(25)13-22(3,4)5/h6-12H,13-14H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 384.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18907359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).