4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide

C21H24ClF3N2O5S — CID 100504848

IUPAC4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide
SMILESCOc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24ClF3N2O5S/c1-31-18-6-3-4-7-19(18)32-13-11-26-20(28)8-5-12-27(33(2,29)30)17-10-9-15(22)14-16(17)21(23,24)25/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,26,28)
InChIKeyQAJVLEBBPSPMMJ-UHFFFAOYSA-N
MW508.95 g/mol
LogP4.11
Rot. Bonds11

About 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide

4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide (PubChem CID 100504848) has the molecular formula C21H24ClF3N2O5S and a molecular weight of 508.95 g/mol. Its IUPAC name is 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide
PubChem CID100504848
Molecular FormulaC21H24ClF3N2O5S
Molecular Weight508.95 g/mol
Exact Mass508.10
IUPAC Name4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide
SMILESCOc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24ClF3N2O5S/c1-31-18-6-3-4-7-19(18)32-13-11-26-20(28)8-5-12-27(33(2,29)30)17-10-9-15(22)14-16(17)21(23,24)25/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,26,28)
InChIKeyQAJVLEBBPSPMMJ-UHFFFAOYSA-N
XLogP4.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288570
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 21367523
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
CID 100505035
4-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100500855
N-[2-(2-methoxyphenoxy)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 46546443
N-[2-(4-chlorophenyl)ethyl]-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
CID 100503199
N-(3,4-difluorophenyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288261
4-(2,5-dichloro-N-methylsulfonylanilino)-N-propylbutanamide
CID 21367329
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenoxy)propan-2-yl]butanamide
CID 133235236
N-[2-(2-methoxyphenoxy)ethyl]octadecanamide
CID 5113156
2-(2,4-dichlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 26268404
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide?
The IUPAC name of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide (CID 100504848) is 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide.
What is the SMILES notation for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide?
The canonical SMILES for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide is COc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide?
The InChIKey is QAJVLEBBPSPMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O5S/c1-31-18-6-3-4-7-19(18)32-13-11-26-20(28)8-5-12-27(33(2,29)30)17-10-9-15(22)14-16(17)21(23,24)25/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,26,28).
What are the key properties of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide?
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide has a molecular weight of 508.95 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide is sourced from PubChem (CID 100504848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).