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

C18H18ClNO4S — CID 123106791

IUPAC4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)S(=O)Cc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-11-3-8-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-6-14(7-5-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyDRRQNLQDNIQNSG-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.62
Rot. Bonds6

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

4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106791) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106791
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)C(C)S(=O)Cc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-11-3-8-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-6-14(7-5-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyDRRQNLQDNIQNSG-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 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
4-[[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106803
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
CID 123106792
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358486
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid (CID 123106791) is 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is Cc1ccc(NC(=O)C(C)S(=O)Cc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is DRRQNLQDNIQNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-11-3-8-15(9-16(11)19)20-17(21)12(2)25(24)10-13-4-6-14(7-5-13)18(22)23/h3-9,12H,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid?
4-[[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 4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).