propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate

C22H20ClNO3S — CID 126188597

IUPACpropyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CSc2ccc3ccccc3c2)ccc1Cl
InChIInChI=1S/C22H20ClNO3S/c1-2-11-27-22(26)19-13-17(8-10-20(19)23)24-21(25)14-28-18-9-7-15-5-3-4-6-16(15)12-18/h3-10,12-13H,2,11,14H2,1H3,(H,24,25)
InChIKeyKNFSINVVPJPOAE-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.79
Rot. Bonds7

About propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate

propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 126188597) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
PubChem CID126188597
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC Namepropyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate
SMILESCCCOC(=O)c1cc(NC(=O)CSc2ccc3ccccc3c2)ccc1Cl
InChIInChI=1S/C22H20ClNO3S/c1-2-11-27-22(26)19-13-17(8-10-20(19)23)24-21(25)14-28-18-9-7-15-5-3-4-6-16(15)12-18/h3-10,12-13H,2,11,14H2,1H3,(H,24,25)
InChIKeyKNFSINVVPJPOAE-UHFFFAOYSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]benzoate
CID 38012801
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
N-[3-(carbamoylamino)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55539737
propyl 2-chloro-5-[[2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126203655
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 2984604
propyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3400030
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate (CID 126188597) is propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate is CCCOC(=O)c1cc(NC(=O)CSc2ccc3ccccc3c2)ccc1Cl.
What is the InChIKey of propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is KNFSINVVPJPOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-2-11-27-22(26)19-13-17(8-10-20(19)23)24-21(25)14-28-18-9-7-15-5-3-4-6-16(15)12-18/h3-10,12-13H,2,11,14H2,1H3,(H,24,25).
What are the key properties of propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate?
propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 413.93 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 126188597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).