N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C31H29N3O5S — CID 21169871

IUPACN-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-20(35)32-23-10-12-24(13-11-23)34-31(37)29(21-7-5-4-6-8-21)40-26-16-14-25(15-17-26)33-30(36)22-9-18-27(38-2)28(19-22)39-3/h4-19,29H,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyGQPLIUXQAHOIPM-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.39
Rot. Bonds10

About N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 21169871) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID21169871
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC NameN-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-20(35)32-23-10-12-24(13-11-23)34-31(37)29(21-7-5-4-6-8-21)40-26-16-14-25(15-17-26)33-30(36)22-9-18-27(38-2)28(19-22)39-3/h4-19,29H,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyGQPLIUXQAHOIPM-UHFFFAOYSA-N
XLogP6.39
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 21169935
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21171476
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 21169871) is N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is GQPLIUXQAHOIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-20(35)32-23-10-12-24(13-11-23)34-31(37)29(21-7-5-4-6-8-21)40-26-16-14-25(15-17-26)33-30(36)22-9-18-27(38-2)28(19-22)39-3/h4-19,29H,1-3H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 555.66 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 21169871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).