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

C26H30N2O5S2 — CID 30244662

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-20-10-12-22(13-11-20)34-17-7-16-27-26(29)19-28(21-8-5-4-6-9-21)35(30,31)23-14-15-24(32-2)25(18-23)33-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29)
InChIKeyPQCRXFJYPRFSAX-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.51
Rot. Bonds12

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

2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30244662) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30244662
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccccc2)cc1OC
InChIInChI=1S/C26H30N2O5S2/c1-20-10-12-22(13-11-20)34-17-7-16-27-26(29)19-28(21-8-5-4-6-9-21)35(30,31)23-14-15-24(32-2)25(18-23)33-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29)
InChIKeyPQCRXFJYPRFSAX-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.51
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-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxyethyl)acetamide
CID 2261079
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
N-butyl-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30269196

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30244662) is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccc(C)cc2)c2ccccc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is PQCRXFJYPRFSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-20-10-12-22(13-11-20)34-17-7-16-27-26(29)19-28(21-8-5-4-6-9-21)35(30,31)23-14-15-24(32-2)25(18-23)33-3/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,27,29).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 514.67 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30244662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).