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

C21H23ClN4O4S2 — CID 125052242

IUPAC(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23ClN4O4S2/c1-4-18(26(32(3,28)29)16-10-12-17(13-11-16)30-5-2)19(27)23-21-25-24-20(31-21)14-6-8-15(22)9-7-14/h6-13,18H,4-5H2,1-3H3,(H,23,25,27)/t18-/m1/s1
InChIKeyFSEFFWHMVDQBLN-GOSISDBHSA-N
MW495.03 g/mol
LogP4.44
Rot. Bonds9

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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125052242) has the molecular formula C21H23ClN4O4S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID125052242
Molecular FormulaC21H23ClN4O4S2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23ClN4O4S2/c1-4-18(26(32(3,28)29)16-10-12-17(13-11-16)30-5-2)19(27)23-21-25-24-20(31-21)14-6-8-15(22)9-7-14/h6-13,18H,4-5H2,1-3H3,(H,23,25,27)/t18-/m1/s1
InChIKeyFSEFFWHMVDQBLN-GOSISDBHSA-N
XLogP4.44
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100768198
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162266
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100583811
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100680367

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125052242) is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N([C@H](CC)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-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is FSEFFWHMVDQBLN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN4O4S2/c1-4-18(26(32(3,28)29)16-10-12-17(13-11-16)30-5-2)19(27)23-21-25-24-20(31-21)14-6-8-15(22)9-7-14/h6-13,18H,4-5H2,1-3H3,(H,23,25,27)/t18-/m1/s1.
What are the key properties of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 495.03 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125052242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).