2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

C27H32N2O5S2 — CID 30215524

IUPAC2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H32N2O5S2/c1-20-6-11-23(12-7-20)35-17-5-16-28-27(30)19-29(22-10-15-25(33-3)26(18-22)34-4)36(31,32)24-13-8-21(2)9-14-24/h6-15,18H,5,16-17,19H2,1-4H3,(H,28,30)
InChIKeyFIWVYLQAAOAHKF-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.81
Rot. Bonds12

About 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30215524) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30215524
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Name2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H32N2O5S2/c1-20-6-11-23(12-7-20)35-17-5-16-28-27(30)19-29(22-10-15-25(33-3)26(18-22)34-4)36(31,32)24-13-8-21(2)9-14-24/h6-15,18H,5,16-17,19H2,1-4H3,(H,28,30)
InChIKeyFIWVYLQAAOAHKF-UHFFFAOYSA-N
XLogP4.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30213817
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxyethyl)acetamide
CID 2261079

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30215524) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is COc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is FIWVYLQAAOAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-20-6-11-23(12-7-20)35-17-5-16-28-27(30)19-29(22-10-15-25(33-3)26(18-22)34-4)36(31,32)24-13-8-21(2)9-14-24/h6-15,18H,5,16-17,19H2,1-4H3,(H,28,30).
What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 528.70 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30215524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).