3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

C18H18ClNO4S — CID 123109634

IUPAC3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)S(=O)Cc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-11-6-7-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-3-5-14(8-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNSVUKUKAQBZONO-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.62
Rot. Bonds6

About 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid

3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123109634) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123109634
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)S(=O)Cc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-11-6-7-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-3-5-14(8-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNSVUKUKAQBZONO-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid with MolForge

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Related Compounds

4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
N-(3-chloro-4-methylphenyl)-3-(2-methylpropanoylamino)benzamide
CID 2937599
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 94806381
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
N-(3-chloro-4-methylphenyl)-2-(3-ethylphenoxy)propanamide
CID 53267219

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123109634) is 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is Cc1ccc(NC(=O)C(C)S(=O)Cc2cccc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is NSVUKUKAQBZONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-11-6-7-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-3-5-14(8-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 379.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).