3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid

C17H15Cl2NO3S — CID 46867959

IUPAC3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H15Cl2NO3S/c18-13-5-2-6-14(19)15(13)16(21)20-7-8-24-10-11-3-1-4-12(9-11)17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyPMWGGASGKKKSPO-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.35
Rot. Bonds7

About 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid

3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid (PubChem CID 46867959) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid
PubChem CID46867959
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H15Cl2NO3S/c18-13-5-2-6-14(19)15(13)16(21)20-7-8-24-10-11-3-1-4-12(9-11)17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyPMWGGASGKKKSPO-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-({2-[(4-Chlorobenzyl)amino]-2-oxoethyl}sulfanyl)benzoic acid
CID 901321
2,6-dichloro-N-[2-[(4-hydroxyphenyl)methylsulfanyl]ethyl]benzamide
CID 46867670
2,6-dichloro-N-[2-(3-hydroxy-benzylsulfanyl)-ethyl]-benzamide
CID 46867671
2,6-dichloro-N-[2-[(3-hydroxyphenyl)methylsulfinyl]ethyl]benzamide
CID 46867814
Ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate
CID 46867958
N-[2-(3-Carbamoyl-benzylsulfanyl)-ethyl]-2,6-dichloro-benzamide
CID 46867960
2,6-dichloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 46868093
2,6-Dichloro-N-[2-(3-formyl-benzylsulfanyl)-ethyl]-benzamide
CID 46868094
2,6-Dichloro-4-[(3-fluorophenyl)methylcarbamoyl]benzoic acid
CID 157035672
2,6-Dichloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid
CID 157035842
2-Chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 174557198
4-[2-[(2-Chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid
CID 45347471

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid (CID 46867959) is 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid?
The InChIKey is PMWGGASGKKKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c18-13-5-2-6-14(19)15(13)16(21)20-7-8-24-10-11-3-1-4-12(9-11)17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid?
3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid has a molecular weight of 384.28 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 46867959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).