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

C19H19ClN4O3S2 — CID 125052050

IUPAC(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H19ClN4O3S2/c1-12-4-10-16(11-5-12)24(29(3,26)27)13(2)17(25)21-19-23-22-18(28-19)14-6-8-15(20)9-7-14/h4-11,13H,1-3H3,(H,21,23,25)/t13-/m1/s1
InChIKeyCLXZQYRSBKNGEA-CYBMUJFWSA-N
MW450.97 g/mol
LogP3.96
Rot. Bonds6

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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125052050) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125052050
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H19ClN4O3S2/c1-12-4-10-16(11-5-12)24(29(3,26)27)13(2)17(25)21-19-23-22-18(28-19)14-6-8-15(20)9-7-14/h4-11,13H,1-3H3,(H,21,23,25)/t13-/m1/s1
InChIKeyCLXZQYRSBKNGEA-CYBMUJFWSA-N
XLogP3.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.96
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-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
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-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
(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-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133161669
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125051895
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(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 (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 125052050) is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is CLXZQYRSBKNGEA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-12-4-10-16(11-5-12)24(29(3,26)27)13(2)17(25)21-19-23-22-18(28-19)14-6-8-15(20)9-7-14/h4-11,13H,1-3H3,(H,21,23,25)/t13-/m1/s1.
What are the key properties of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 450.97 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).