4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C17H16ClNO4S — CID 123106737

IUPAC4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1cc(Cl)ccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4S/c1-11-8-14(18)6-7-15(11)19-16(20)10-24(23)9-12-2-4-13(5-3-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyPLDIAHGPVPCJFU-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.23
Rot. Bonds6

About 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106737) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106737
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1cc(Cl)ccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4S/c1-11-8-14(18)6-7-15(11)19-16(20)10-24(23)9-12-2-4-13(5-3-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyPLDIAHGPVPCJFU-UHFFFAOYSA-N
XLogP3.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
2-[(4-tert-butylphenyl)methylsulfinyl]-N-(2,4-dichlorophenyl)acetamide
CID 1488229
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
2-[(R)-(4-chlorophenyl)methylsulfinyl]-N-(2,4-difluorophenyl)acetamide
CID 95599619
4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106758
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
N-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 26664486
4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106818
methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
CID 22364770
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106737) is 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is Cc1cc(Cl)ccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is PLDIAHGPVPCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-11-8-14(18)6-7-15(11)19-16(20)10-24(23)9-12-2-4-13(5-3-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 365.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).