2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C27H28ClF3N2O3S2 — CID 43895084

IUPAC2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28ClF3N2O3S2/c1-19-7-10-23(11-8-19)38(35,36)33(22-9-12-25(28)24(16-22)27(29,30)31)17-26(34)32-13-4-14-37-18-21-6-3-5-20(2)15-21/h3,5-12,15-16H,4,13-14,17-18H2,1-2H3,(H,32,34)
InChIKeyXDNQHFNHIUZMJM-UHFFFAOYSA-N
MW585.11 g/mol
LogP6.61
Rot. Bonds11

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43895084) has the molecular formula C27H28ClF3N2O3S2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID43895084
Molecular FormulaC27H28ClF3N2O3S2
Molecular Weight585.11 g/mol
Exact Mass584.12
IUPAC Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H28ClF3N2O3S2/c1-19-7-10-23(11-8-19)38(35,36)33(22-9-12-25(28)24(16-22)27(29,30)31)17-26(34)32-13-4-14-37-18-21-6-3-5-20(2)15-21/h3,5-12,15-16H,4,13-14,17-18H2,1-2H3,(H,32,34)
InChIKeyXDNQHFNHIUZMJM-UHFFFAOYSA-N
XLogP6.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 56.61
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

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223575
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 28589449
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132696162
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43895084) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is XDNQHFNHIUZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3S2/c1-19-7-10-23(11-8-19)38(35,36)33(22-9-12-25(28)24(16-22)27(29,30)31)17-26(34)32-13-4-14-37-18-21-6-3-5-20(2)15-21/h3,5-12,15-16H,4,13-14,17-18H2,1-2H3,(H,32,34).
What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 585.11 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43895084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).