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

C27H30N2O4S — CID 18902823

IUPACN-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H30N2O4S/c1-6-25(27(31)29-21-12-10-17(2)18(3)14-21)34-22-9-7-8-20(16-22)28-26(30)19-11-13-23(32-4)24(15-19)33-5/h7-16,25H,6H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyZUCASLBLSVXHIS-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.08
Rot. Bonds9

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

N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902823) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902823
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC NameN-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H30N2O4S/c1-6-25(27(31)29-21-12-10-17(2)18(3)14-21)34-22-9-7-8-20(16-22)28-26(30)19-11-13-23(32-4)24(15-19)33-5/h7-16,25H,6H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyZUCASLBLSVXHIS-UHFFFAOYSA-N
XLogP6.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902870
ethyl 2-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909582
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
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
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902823) is N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is ZUCASLBLSVXHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-6-25(27(31)29-21-12-10-17(2)18(3)14-21)34-22-9-7-8-20(16-22)28-26(30)19-11-13-23(32-4)24(15-19)33-5/h7-16,25H,6H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 478.61 g/mol, XLogP of 6.08, 9 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-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).