2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C26H31Cl3N2O2S — CID 132625507

IUPAC2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H31Cl3N2O2S/c1-2-24(26(33)30-19-10-4-3-5-11-19)31(15-20-22(28)13-8-14-23(20)29)25(32)17-34-16-18-9-6-7-12-21(18)27/h6-9,12-14,19,24H,2-5,10-11,15-17H2,1H3,(H,30,33)
InChIKeyDVXPCEXWKFRFPB-UHFFFAOYSA-N
MW541.97 g/mol
LogP7.14
Rot. Bonds10

About 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132625507) has the molecular formula C26H31Cl3N2O2S and a molecular weight of 541.97 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132625507
Molecular FormulaC26H31Cl3N2O2S
Molecular Weight541.97 g/mol
Exact Mass540.12
IUPAC Name2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H31Cl3N2O2S/c1-2-24(26(33)30-19-10-4-3-5-11-19)31(15-20-22(28)13-8-14-23(20)29)25(32)17-34-16-18-9-6-7-12-21(18)27/h6-9,12-14,19,24H,2-5,10-11,15-17H2,1H3,(H,30,33)
InChIKeyDVXPCEXWKFRFPB-UHFFFAOYSA-N
XLogP7.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.97
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628983
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628528
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535841
2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132616992
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100555354
2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylbutanamide
CID 132615871
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132678054
N-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132622253
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538862
2-[(2-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132621266

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132625507) is 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DVXPCEXWKFRFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3N2O2S/c1-2-24(26(33)30-19-10-4-3-5-11-19)31(15-20-22(28)13-8-14-23(20)29)25(32)17-34-16-18-9-6-7-12-21(18)27/h6-9,12-14,19,24H,2-5,10-11,15-17H2,1H3,(H,30,33).
What are the key properties of 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 541.97 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132625507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).