2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide

C26H29ClN2O3S2 — CID 126035232

IUPAC2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C26H29ClN2O3S2/c1-19-8-12-24(13-9-19)34(31,32)29(23-11-10-21(3)25(27)16-23)17-26(30)28-14-15-33-18-22-7-5-4-6-20(22)2/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeySSRSAXOYQCSJBE-UHFFFAOYSA-N
MW517.12 g/mol
LogP5.51
Rot. Bonds10

About 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 126035232) has the molecular formula C26H29ClN2O3S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID126035232
Molecular FormulaC26H29ClN2O3S2
Molecular Weight517.12 g/mol
Exact Mass516.13
IUPAC Name2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C26H29ClN2O3S2/c1-19-8-12-24(13-9-19)34(31,32)29(23-11-10-21(3)25(27)16-23)17-26(30)28-14-15-33-18-22-7-5-4-6-20(22)2/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeySSRSAXOYQCSJBE-UHFFFAOYSA-N
XLogP5.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033059
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344061
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031772
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51344639
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17052640
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344999
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344534
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 126035232) is 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is SSRSAXOYQCSJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S2/c1-19-8-12-24(13-9-19)34(31,32)29(23-11-10-21(3)25(27)16-23)17-26(30)28-14-15-33-18-22-7-5-4-6-20(22)2/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30).
What are the key properties of 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 517.12 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 126035232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).