2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

C19H16ClF3N4O4S — CID 137068586

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCn1c(O)c(/N=N/C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C19H16ClF3N4O4S/c1-26-15-6-4-3-5-12(15)17(18(26)29)25-24-16(28)10-27(32(2,30)31)11-7-8-14(20)13(9-11)19(21,22)23/h3-9,29H,10H2,1-2H3/b25-24+
InChIKeyPKIIQTKYTZETPP-OCOZRVBESA-N
MW488.88 g/mol
LogP4.63
Rot. Bonds5

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (PubChem CID 137068586) has the molecular formula C19H16ClF3N4O4S and a molecular weight of 488.88 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
PubChem CID137068586
Molecular FormulaC19H16ClF3N4O4S
Molecular Weight488.88 g/mol
Exact Mass488.05
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCn1c(O)c(/N=N/C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C19H16ClF3N4O4S/c1-26-15-6-4-3-5-12(15)17(18(26)29)25-24-16(28)10-27(32(2,30)31)11-7-8-14(20)13(9-11)19(21,22)23/h3-9,29H,10H2,1-2H3/b25-24+
InChIKeyPKIIQTKYTZETPP-OCOZRVBESA-N
XLogP4.63
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143636
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068604
2-(2-fluoro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137149883
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068669
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 137143472
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126270431
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(4-methylphenyl)acetamide
CID 1372309
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30223544
2-anilino-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 135951883
3-chloro-N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
CID 1153980
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-morpholin-4-ylethyl)acetamide
CID 6492950

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (CID 137068586) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is Cn1c(O)c(/N=N/C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The InChIKey is PKIIQTKYTZETPP-OCOZRVBESA-N. The full InChI is InChI=1S/C19H16ClF3N4O4S/c1-26-15-6-4-3-5-12(15)17(18(26)29)25-24-16(28)10-27(32(2,30)31)11-7-8-14(20)13(9-11)19(21,22)23/h3-9,29H,10H2,1-2H3/b25-24+.
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide has a molecular weight of 488.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is sourced from PubChem (CID 137068586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).