methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate

C26H22Cl2F4N2O5S — CID 142344720

IUPACmethyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate
SMILESCCC(C(=O)NCc1cc(C(=O)OC)ccc1F)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2F4N2O5S/c1-3-22(24(35)33-14-16-12-15(25(36)39-2)4-11-21(16)29)34(40(37,38)19-8-6-18(27)7-9-19)23-13-17(26(30,31)32)5-10-20(23)28/h4-13,22H,3,14H2,1-2H3,(H,33,35)
InChIKeyXMUPVTKVSZHALY-UHFFFAOYSA-N
MW621.44 g/mol
LogP6.23
Rot. Bonds9

About methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate

methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate (PubChem CID 142344720) has the molecular formula C26H22Cl2F4N2O5S and a molecular weight of 621.44 g/mol. Its IUPAC name is methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate
PubChem CID142344720
Molecular FormulaC26H22Cl2F4N2O5S
Molecular Weight621.44 g/mol
Exact Mass620.06
IUPAC Namemethyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate
SMILESCCC(C(=O)NCc1cc(C(=O)OC)ccc1F)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2F4N2O5S/c1-3-22(24(35)33-14-16-12-15(25(36)39-2)4-11-21(16)29)34(40(37,38)19-8-6-18(27)7-9-19)23-13-17(26(30,31)32)5-10-20(23)28/h4-13,22H,3,14H2,1-2H3,(H,33,35)
InChIKeyXMUPVTKVSZHALY-UHFFFAOYSA-N
XLogP6.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.44
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea
CID 142344611
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
CID 142344669
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698514
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696669
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132759271
(4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate
CID 3962017
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
4-acetyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 110604269
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100720306
methyl 4-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22672017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate (CID 142344720) is methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate is CCC(C(=O)NCc1cc(C(=O)OC)ccc1F)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate?
The InChIKey is XMUPVTKVSZHALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N2O5S/c1-3-22(24(35)33-14-16-12-15(25(36)39-2)4-11-21(16)29)34(40(37,38)19-8-6-18(27)7-9-19)23-13-17(26(30,31)32)5-10-20(23)28/h4-13,22H,3,14H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate?
methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate has a molecular weight of 621.44 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoylamino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 142344720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).