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

C18H16ClFN4O3S2 — CID 133161669

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H16ClFN4O3S2/c1-11(24(29(2,26)27)15-6-4-3-5-14(15)20)16(25)21-18-23-22-17(28-18)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,21,23,25)
InChIKeyTVMDZYJVSUGICV-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.79
Rot. Bonds6

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

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133161669) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID133161669
Molecular FormulaC18H16ClFN4O3S2
Molecular Weight454.94 g/mol
Exact Mass454.03
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H16ClFN4O3S2/c1-11(24(29(2,26)27)15-6-4-3-5-14(15)20)16(25)21-18-23-22-17(28-18)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,21,23,25)
InChIKeyTVMDZYJVSUGICV-UHFFFAOYSA-N
XLogP3.79
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125051895
(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
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131911
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133201572
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100573245
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133203818

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 133161669) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is TVMDZYJVSUGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c1-11(24(29(2,26)27)15-6-4-3-5-14(15)20)16(25)21-18-23-22-17(28-18)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 454.94 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133161669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).