N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide

C30H27ClF3N3O6S3 — CID 22305055

IUPACN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide
SMILESCCOc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(S(=O)(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C30H27ClF3N3O6S3/c1-3-43-21-7-15-27(28(17-21)45(39,40)23-12-8-22(44-2)9-13-23)35-18-29(38)36-19-4-10-24(11-5-19)46(41,42)37-20-6-14-26(31)25(16-20)30(32,33)34/h4-17,35,37H,3,18H2,1-2H3,(H,36,38)
InChIKeyJJNHVTRJUHNPEO-UHFFFAOYSA-N
MW714.21 g/mol
LogP7.16
Rot. Bonds12

About N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide (PubChem CID 22305055) has the molecular formula C30H27ClF3N3O6S3 and a molecular weight of 714.21 g/mol. Its IUPAC name is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide.

Molecular Properties

Compound NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide
PubChem CID22305055
Molecular FormulaC30H27ClF3N3O6S3
Molecular Weight714.21 g/mol
Exact Mass713.07
IUPAC NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide
SMILESCCOc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(S(=O)(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C30H27ClF3N3O6S3/c1-3-43-21-7-15-27(28(17-21)45(39,40)23-12-8-22(44-2)9-13-23)35-18-29(38)36-19-4-10-24(11-5-19)46(41,42)37-20-6-14-26(31)25(16-20)30(32,33)34/h4-17,35,37H,3,18H2,1-2H3,(H,36,38)
InChIKeyJJNHVTRJUHNPEO-UHFFFAOYSA-N
XLogP7.16
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
4-ethoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 8860403
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 19798403
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3555680
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544
N-(2,6-dimethylphenyl)-2-[4-ethoxy-2-(4-methylphenyl)sulfonylanilino]acetamide
CID 22304114
4-chloro-N-(4-ethylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 71038589
N-(4-ethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 23094970
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 51344971
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344242
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-(4-methoxyphenoxy)propanamide
CID 21367107

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide?
The IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide (CID 22305055) is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide.
What is the SMILES notation for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide?
The canonical SMILES for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide is CCOc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(S(=O)(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide?
The InChIKey is JJNHVTRJUHNPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O6S3/c1-3-43-21-7-15-27(28(17-21)45(39,40)23-12-8-22(44-2)9-13-23)35-18-29(38)36-19-4-10-24(11-5-19)46(41,42)37-20-6-14-26(31)25(16-20)30(32,33)34/h4-17,35,37H,3,18H2,1-2H3,(H,36,38).
What are the key properties of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide?
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide has a molecular weight of 714.21 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[4-ethoxy-2-(4-methylsulfanylphenyl)sulfonylanilino]acetamide is sourced from PubChem (CID 22305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).