N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C20H23ClN2O2S — CID 19630200

IUPACN-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-20(2,3)12-18(24)22-16-8-10-17(11-9-16)26-13-19(25)23-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJVTHUKHAJHCPTF-UHFFFAOYSA-N
MW390.94 g/mol
LogP5.45
Rot. Bonds6

About N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 19630200) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID19630200
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-20(2,3)12-18(24)22-16-8-10-17(11-9-16)26-13-19(25)23-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJVTHUKHAJHCPTF-UHFFFAOYSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide 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

N-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778282
N-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778284
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630279
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23095262
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3936827
3,3-dimethyl-N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 19629334
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721
2-(4-chlorophenyl)sulfanyl-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]acetamide
CID 28686635

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 19630200) is N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is JVTHUKHAJHCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-20(2,3)12-18(24)22-16-8-10-17(11-9-16)26-13-19(25)23-15-6-4-14(21)5-7-15/h4-11H,12-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 390.94 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19630200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).