2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

C25H23Cl2F3N2O3S2 — CID 43893559

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2F3N2O3S2/c26-20-10-7-18(8-11-20)17-36-14-4-13-31-24(33)16-32(37(34,35)21-5-2-1-3-6-21)23-15-19(25(28,29)30)9-12-22(23)27/h1-3,5-12,15H,4,13-14,16-17H2,(H,31,33)
InChIKeyRMWCNVYTSNTHKN-UHFFFAOYSA-N
MW591.50 g/mol
LogP6.65
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43893559) has the molecular formula C25H23Cl2F3N2O3S2 and a molecular weight of 591.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43893559
Molecular FormulaC25H23Cl2F3N2O3S2
Molecular Weight591.50 g/mol
Exact Mass590.05
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2F3N2O3S2/c26-20-10-7-18(8-11-20)17-36-14-4-13-31-24(33)16-32(37(34,35)21-5-2-1-3-6-21)23-15-19(25(28,29)30)9-12-22(23)27/h1-3,5-12,15H,4,13-14,16-17H2,(H,31,33)
InChIKeyRMWCNVYTSNTHKN-UHFFFAOYSA-N
XLogP6.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 56.65
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-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43899247
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343696
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894911
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696669
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 2207937
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100678307
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-(3-benzylsulfanylpropyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216838

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43893559) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is RMWCNVYTSNTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O3S2/c26-20-10-7-18(8-11-20)17-36-14-4-13-31-24(33)16-32(37(34,35)21-5-2-1-3-6-21)23-15-19(25(28,29)30)9-12-22(23)27/h1-3,5-12,15H,4,13-14,16-17H2,(H,31,33).
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 591.50 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43893559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).