4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid

C22H18ClF3N2O4S2 — CID 143624716

IUPAC4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1csc(C(=O)O)c1)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18ClF3N2O4S2/c1-13-17(23)3-2-4-18(13)28(34(32)16-7-5-15(6-8-16)22(24,25)26)11-20(29)27-10-14-9-19(21(30)31)33-12-14/h2-9,12H,10-11H2,1H3,(H,27,29)(H,30,31)
InChIKeyHTVWIJXSHSBREG-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.27
Rot. Bonds8

About 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid

4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 143624716) has the molecular formula C22H18ClF3N2O4S2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID143624716
Molecular FormulaC22H18ClF3N2O4S2
Molecular Weight530.98 g/mol
Exact Mass530.03
IUPAC Name4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1csc(C(=O)O)c1)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18ClF3N2O4S2/c1-13-17(23)3-2-4-18(13)28(34(32)16-7-5-15(6-8-16)22(24,25)26)11-20(29)27-10-14-9-19(21(30)31)33-12-14/h2-9,12H,10-11H2,1H3,(H,27,29)(H,30,31)
InChIKeyHTVWIJXSHSBREG-UHFFFAOYSA-N
XLogP5.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfinylanilino)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 143624860
2-(N-acetyl-3-chloro-2-methylanilino)-N-benzylacetamide
CID 113171684
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
2-(2,3-dichloro-N-(4-methylphenyl)sulfinylanilino)acetic acid
CID 143624782
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113131653
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 58009553
2-(3-chloro-2-methyl-N-methylsulfanylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 143624755
2-[(4-fluorophenyl)sulfinyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
CID 123823346
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
2-[2-chloro-N-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
CID 71730899

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 143624716) is 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid is Cc1c(Cl)cccc1N(CC(=O)NCc1csc(C(=O)O)c1)S(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HTVWIJXSHSBREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S2/c1-13-17(23)3-2-4-18(13)28(34(32)16-7-5-15(6-8-16)22(24,25)26)11-20(29)27-10-14-9-19(21(30)31)33-12-14/h2-9,12H,10-11H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 530.98 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfinylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143624716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).