(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C19H19FN4O4S2 — CID 100739357

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C19H19FN4O4S2/c1-12(24(30(3,26)27)15-8-6-14(20)7-9-15)17(25)21-19-23-22-18(29-19)13-4-10-16(28-2)11-5-13/h4-12H,1-3H3,(H,21,23,25)/t12-/m1/s1
InChIKeyHUDVYXDUBZANBG-GFCCVEGCSA-N
MW450.52 g/mol
LogP3.15
Rot. Bonds7

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100739357) has the molecular formula C19H19FN4O4S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100739357
Molecular FormulaC19H19FN4O4S2
Molecular Weight450.52 g/mol
Exact Mass450.08
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C19H19FN4O4S2/c1-12(24(30(3,26)27)15-8-6-14(20)7-9-15)17(25)21-19-23-22-18(29-19)13-4-10-16(28-2)11-5-13/h4-12H,1-3H3,(H,21,23,25)/t12-/m1/s1
InChIKeyHUDVYXDUBZANBG-GFCCVEGCSA-N
XLogP3.15
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100524006
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
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-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100739357) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)s2)cc1.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is HUDVYXDUBZANBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN4O4S2/c1-12(24(30(3,26)27)15-8-6-14(20)7-9-15)17(25)21-19-23-22-18(29-19)13-4-10-16(28-2)11-5-13/h4-12H,1-3H3,(H,21,23,25)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 450.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100739357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).