2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C26H26N2O4S — CID 18895585

IUPAC2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H26N2O4S/c1-4-18-10-7-9-16(2)23(18)28-24(29)17(3)33-20-12-8-11-19(15-20)27-25(30)21-13-5-6-14-22(21)26(31)32/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyNNESXGHEAAOCOB-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.63
Rot. Bonds8

About 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895585) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895585
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H26N2O4S/c1-4-18-10-7-9-16(2)23(18)28-24(29)17(3)33-20-12-8-11-19(15-20)27-25(30)21-13-5-6-14-22(21)26(31)32/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyNNESXGHEAAOCOB-UHFFFAOYSA-N
XLogP5.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989
N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 22780531
2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895605
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895607
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
N-[(E)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311398
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949
2,3,4,5-tetrachloro-6-[[3-[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896017
N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312838

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895585) is 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is NNESXGHEAAOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-18-10-7-9-16(2)23(18)28-24(29)17(3)33-20-12-8-11-19(15-20)27-25(30)21-13-5-6-14-22(21)26(31)32/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 462.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).