N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

C21H25Cl2NOS — CID 28569554

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25Cl2NOS/c1-14(16-6-8-17(9-7-16)21(2,3)4)24-20(25)13-26-12-15-5-10-18(22)19(23)11-15/h5-11,14H,12-13H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyJDPKMWCVLPPBLQ-AWEZNQCLSA-N
MW410.41 g/mol
LogP6.40
Rot. Bonds6

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 28569554) has the molecular formula C21H25Cl2NOS and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID28569554
Molecular FormulaC21H25Cl2NOS
Molecular Weight410.41 g/mol
Exact Mass409.10
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25Cl2NOS/c1-14(16-6-8-17(9-7-16)21(2,3)4)24-20(25)13-26-12-15-5-10-18(22)19(23)11-15/h5-11,14H,12-13H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeyJDPKMWCVLPPBLQ-AWEZNQCLSA-N
XLogP6.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220345
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide
CID 92673206
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9301227
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 7948932
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28632916
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
2-[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55335653
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146585
3-(3,4-dichlorophenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 100598401
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 46562996
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (CID 28569554) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is C[C@H](NC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is JDPKMWCVLPPBLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25Cl2NOS/c1-14(16-6-8-17(9-7-16)21(2,3)4)24-20(25)13-26-12-15-5-10-18(22)19(23)11-15/h5-11,14H,12-13H2,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 410.41 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 28569554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).