N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide

C25H27ClN2O5S2 — CID 22303801

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S2/c1-17-4-10-21(28-16-25(29)27-12-13-34-19-7-5-18(26)6-8-19)24(14-17)35(30,31)20-9-11-22(32-2)23(15-20)33-3/h4-11,14-15,28H,12-13,16H2,1-3H3,(H,27,29)
InChIKeyBFMLZCXPHJUUBO-UHFFFAOYSA-N
MW535.09 g/mol
LogP4.82
Rot. Bonds11

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide (PubChem CID 22303801) has the molecular formula C25H27ClN2O5S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
PubChem CID22303801
Molecular FormulaC25H27ClN2O5S2
Molecular Weight535.09 g/mol
Exact Mass534.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S2/c1-17-4-10-21(28-16-25(29)27-12-13-34-19-7-5-18(26)6-8-19)24(14-17)35(30,31)20-9-11-22(32-2)23(15-20)33-3/h4-11,14-15,28H,12-13,16H2,1-3H3,(H,27,29)
InChIKeyBFMLZCXPHJUUBO-UHFFFAOYSA-N
XLogP4.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 22303802
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 22307667
2-[2-methoxy-3-(4-methylphenyl)sulfonylanilino]-N-(2-phenylsulfanylethyl)acetamide
CID 22307537
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2972175
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2283290
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119691382
2-[2-(3,4-dimethoxyphenyl)sulfonylanilino]-N-(4-methoxyphenyl)acetamide
CID 22307621
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(4-chloro-2-methylanilino)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]acetamide
CID 26507206
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 95091662

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide (CID 22303801) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide is COc1ccc(S(=O)(=O)c2cc(C)ccc2NCC(=O)NCCSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
The InChIKey is BFMLZCXPHJUUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S2/c1-17-4-10-21(28-16-25(29)27-12-13-34-19-7-5-18(26)6-8-19)24(14-17)35(30,31)20-9-11-22(32-2)23(15-20)33-3/h4-11,14-15,28H,12-13,16H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide has a molecular weight of 535.09 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide is sourced from PubChem (CID 22303801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).