3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide

C32H32N2O4S — CID 18902904

IUPAC3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3)c2)cc1OC
InChIInChI=1S/C32H32N2O4S/c1-21(2)22-13-16-25(17-14-22)33-32(36)30(23-9-6-5-7-10-23)39-27-12-8-11-26(20-27)34-31(35)24-15-18-28(37-3)29(19-24)38-4/h5-21,30H,1-4H3,(H,33,36)(H,34,35)
InChIKeyVCXGOYYIPQZQQD-UHFFFAOYSA-N
MW540.69 g/mol
LogP7.55
Rot. Bonds10

About 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18902904) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
PubChem CID18902904
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3)c2)cc1OC
InChIInChI=1S/C32H32N2O4S/c1-21(2)22-13-16-25(17-14-22)33-32(36)30(23-9-6-5-7-10-23)39-27-12-8-11-26(20-27)34-31(35)24-15-18-28(37-3)29(19-24)38-4/h5-21,30H,1-4H3,(H,33,36)(H,34,35)
InChIKeyVCXGOYYIPQZQQD-UHFFFAOYSA-N
XLogP7.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169871
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-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902889
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902942
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide (CID 18902904) is 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is VCXGOYYIPQZQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-21(2)22-13-16-25(17-14-22)33-32(36)30(23-9-6-5-7-10-23)39-27-12-8-11-26(20-27)34-31(35)24-15-18-28(37-3)29(19-24)38-4/h5-21,30H,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 540.69 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).