4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid

C16H13Cl2NO3S — CID 134117749

IUPAC4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid
SMILESO=C(CC(Sc1ccccc1)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3S/c17-12-7-6-10(8-13(12)18)19-15(20)9-14(16(21)22)23-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,19,20)(H,21,22)
InChIKeyNOPNFPPTJFLEBR-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.57
Rot. Bonds6

About 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid

4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid (PubChem CID 134117749) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid
PubChem CID134117749
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid
SMILESO=C(CC(Sc1ccccc1)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO3S/c17-12-7-6-10(8-13(12)18)19-15(20)9-14(16(21)22)23-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,19,20)(H,21,22)
InChIKeyNOPNFPPTJFLEBR-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
(2S)-4-(3,4-dichloroanilino)-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 1125985
3,3-dichloro-N-(3,4-dichlorophenyl)propanamide
CID 67062966
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
N-(3-amino-4-chlorophenyl)-3,3-diphenylpropanamide
CID 28866941
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid (CID 134117749) is 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid is O=C(CC(Sc1ccccc1)C(=O)O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid?
The InChIKey is NOPNFPPTJFLEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-12-7-6-10(8-13(12)18)19-15(20)9-14(16(21)22)23-11-4-2-1-3-5-11/h1-8,14H,9H2,(H,19,20)(H,21,22).
What are the key properties of 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid?
4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid has a molecular weight of 370.26 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-4-oxo-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 134117749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).