2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C20H18ClF3N4O3S2 — CID 133199835

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H18ClF3N4O3S2/c1-11-4-6-13(7-5-11)18-26-27-19(32-18)25-17(29)12(2)28(33(3,30)31)14-8-9-16(21)15(10-14)20(22,23)24/h4-10,12H,1-3H3,(H,25,27,29)
InChIKeyIILJOFNXIHCWOS-UHFFFAOYSA-N
MW518.97 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133199835) has the molecular formula C20H18ClF3N4O3S2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133199835
Molecular FormulaC20H18ClF3N4O3S2
Molecular Weight518.97 g/mol
Exact Mass518.05
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H18ClF3N4O3S2/c1-11-4-6-13(7-5-11)18-26-27-19(32-18)25-17(29)12(2)28(33(3,30)31)14-8-9-16(21)15(10-14)20(22,23)24/h4-10,12H,1-3H3,(H,25,27,29)
InChIKeyIILJOFNXIHCWOS-UHFFFAOYSA-N
XLogP4.98
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100524006
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210830
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125052525
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 133199835) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(-c2nnc(NC(=O)C(C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is IILJOFNXIHCWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3S2/c1-11-4-6-13(7-5-11)18-26-27-19(32-18)25-17(29)12(2)28(33(3,30)31)14-8-9-16(21)15(10-14)20(22,23)24/h4-10,12H,1-3H3,(H,25,27,29).
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 518.97 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133199835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).