N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C21H15ClN2O4S2 — CID 3886099

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4S2/c22-14-9-11-15(12-10-14)29-18-7-3-2-6-17(18)23-20(25)13-24-21(26)16-5-1-4-8-19(16)30(24,27)28/h1-12H,13H2,(H,23,25)
InChIKeyNGWPDKMSPBGWTN-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 3886099) has the molecular formula C21H15ClN2O4S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID3886099
Molecular FormulaC21H15ClN2O4S2
Molecular Weight458.95 g/mol
Exact Mass458.02
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4S2/c22-14-9-11-15(12-10-14)29-18-7-3-2-6-17(18)23-20(25)13-24-21(26)16-5-1-4-8-19(16)30(24,27)28/h1-12H,13H2,(H,23,25)
InChIKeyNGWPDKMSPBGWTN-UHFFFAOYSA-N
XLogP4.27
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 3905092
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
N-[(2-fluorophenyl)carbamoyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7794342
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-[2-(4-chlorophenyl)sulfanylphenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542004
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 3886099) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is NGWPDKMSPBGWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S2/c22-14-9-11-15(12-10-14)29-18-7-3-2-6-17(18)23-20(25)13-24-21(26)16-5-1-4-8-19(16)30(24,27)28/h1-12H,13H2,(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 458.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3886099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).