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

C20H18ClF3N4O4S2 — CID 100524006

IUPAC(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H18ClF3N4O4S2/c1-11(28(34(3,30)31)13-6-9-16(21)15(10-13)20(22,23)24)17(29)25-19-27-26-18(33-19)12-4-7-14(32-2)8-5-12/h4-11H,1-3H3,(H,25,27,29)/t11-/m1/s1
InChIKeyDWVCLMDBCMUUEG-LLVKDONJSA-N
MW534.97 g/mol
LogP4.68
Rot. Bonds7

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

(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100524006) has the molecular formula C20H18ClF3N4O4S2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100524006
Molecular FormulaC20H18ClF3N4O4S2
Molecular Weight534.97 g/mol
Exact Mass534.04
IUPAC Name(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H18ClF3N4O4S2/c1-11(28(34(3,30)31)13-6-9-16(21)15(10-13)20(22,23)24)17(29)25-19-27-26-18(33-19)12-4-7-14(32-2)8-5-12/h4-11H,1-3H3,(H,25,27,29)/t11-/m1/s1
InChIKeyDWVCLMDBCMUUEG-LLVKDONJSA-N
XLogP4.68
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133199835
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162266
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
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
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100524006) is (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1.
What is the InChIKey of (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is DWVCLMDBCMUUEG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4S2/c1-11(28(34(3,30)31)13-6-9-16(21)15(10-13)20(22,23)24)17(29)25-19-27-26-18(33-19)12-4-7-14(32-2)8-5-12/h4-11H,1-3H3,(H,25,27,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 534.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100524006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).