N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide

C24H29Cl3N2O2S — CID 132729858

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-16(23(31)28-24(2,3)4)29(15-17-7-8-19(26)14-21(17)27)22(30)6-5-13-32-20-11-9-18(25)10-12-20/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,28,31)
InChIKeyDASIVTXDSZRAOE-UHFFFAOYSA-N
MW515.93 g/mol
LogP6.85
Rot. Bonds9

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 132729858) has the molecular formula C24H29Cl3N2O2S and a molecular weight of 515.93 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID132729858
Molecular FormulaC24H29Cl3N2O2S
Molecular Weight515.93 g/mol
Exact Mass514.10
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-16(23(31)28-24(2,3)4)29(15-17-7-8-19(26)14-21(17)27)22(30)6-5-13-32-20-11-9-18(25)10-12-20/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,28,31)
InChIKeyDASIVTXDSZRAOE-UHFFFAOYSA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502735
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133193485
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676022
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721108
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678084
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 132724251
(2R)-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100691634
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100724883
2-[(2,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propan-2-ylpropanamide
CID 132675284
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 132729858) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
The InChIKey is DASIVTXDSZRAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N2O2S/c1-16(23(31)28-24(2,3)4)29(15-17-7-8-19(26)14-21(17)27)22(30)6-5-13-32-20-11-9-18(25)10-12-20/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,28,31).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 515.93 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 132729858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).