N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C26H28N2O4S — CID 18907863

IUPACN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C26H28N2O4S/c1-16-12-13-20(14-17(16)2)27-25(29)18(3)33-21-9-6-8-19(15-21)28-26(30)24-22(31-4)10-7-11-23(24)32-5/h6-15,18H,1-5H3,(H,27,29)(H,28,30)
InChIKeySWKJXYBBXHNPBR-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.69
Rot. Bonds8

About N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18907863) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18907863
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C26H28N2O4S/c1-16-12-13-20(14-17(16)2)27-25(29)18(3)33-21-9-6-8-19(15-21)28-26(30)24-22(31-4)10-7-11-23(24)32-5/h6-15,18H,1-5H3,(H,27,29)(H,28,30)
InChIKeySWKJXYBBXHNPBR-UHFFFAOYSA-N
XLogP5.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907876
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849
2,6-dimethoxy-N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907877
N-[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907907
N-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23099694
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
2,6-dimethoxy-N-[3-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylphenyl]benzamide
CID 19318655
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18907863) is N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is SWKJXYBBXHNPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-16-12-13-20(14-17(16)2)27-25(29)18(3)33-21-9-6-8-19(15-21)28-26(30)24-22(31-4)10-7-11-23(24)32-5/h6-15,18H,1-5H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 464.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18907863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).