N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide

C22H27ClN2O2S — CID 97077393

IUPACN-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCNC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-16(2)22(27)25-14-6-13-24-20(26)15-28-21(17-7-4-3-5-8-17)18-9-11-19(23)12-10-18/h3-5,7-12,16,21H,6,13-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyJZKIYCPWDBAOTP-OAQYLSRUSA-N
MW418.99 g/mol
LogP4.44
Rot. Bonds10

About N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide

N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide (PubChem CID 97077393) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
PubChem CID97077393
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC NameN-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCNC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-16(2)22(27)25-14-6-13-24-20(26)15-28-21(17-7-4-3-5-8-17)18-9-11-19(23)12-10-18/h3-5,7-12,16,21H,6,13-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1
InChIKeyJZKIYCPWDBAOTP-OAQYLSRUSA-N
XLogP4.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide 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

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 51139553
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-hydroxypropyl)acetamide
CID 78856326
(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide
CID 8751991
2-[2-[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 135680055
2-benzhydrylsulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 47003835
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 47003851
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 47003849
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252
2-[1-(4-chlorophenyl)ethylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 60560991
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502195

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide (CID 97077393) is N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCNC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide?
The InChIKey is JZKIYCPWDBAOTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-16(2)22(27)25-14-6-13-24-20(26)15-28-21(17-7-4-3-5-8-17)18-9-11-19(23)12-10-18/h3-5,7-12,16,21H,6,13-15H2,1-2H3,(H,24,26)(H,25,27)/t21-/m1/s1.
What are the key properties of N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide?
N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide has a molecular weight of 418.99 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide is sourced from PubChem (CID 97077393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).