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

C18H17ClN4O3S2 — CID 133178514

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H17ClN4O3S2/c1-12(23(28(2,25)26)15-6-4-3-5-7-15)16(24)20-18-22-21-17(27-18)13-8-10-14(19)11-9-13/h3-12H,1-2H3,(H,20,22,24)
InChIKeyBKJJTQJERRENTD-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.65
Rot. Bonds6

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

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 133178514) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID133178514
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H17ClN4O3S2/c1-12(23(28(2,25)26)15-6-4-3-5-7-15)16(24)20-18-22-21-17(27-18)13-8-10-14(19)11-9-13/h3-12H,1-2H3,(H,20,22,24)
InChIKeyBKJJTQJERRENTD-UHFFFAOYSA-N
XLogP3.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133161669
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
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-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210830
(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-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133201572
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125064947

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide (CID 133178514) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide is CC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is BKJJTQJERRENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-12(23(28(2,25)26)15-6-4-3-5-7-15)16(24)20-18-22-21-17(27-18)13-8-10-14(19)11-9-13/h3-12H,1-2H3,(H,20,22,24).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 436.95 g/mol, XLogP of 3.65, 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-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133178514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).