N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide

C27H37Cl2N3O5S — CID 132747640

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H37Cl2N3O5S/c1-7-37-21-15-13-20(14-16-21)32(38(6,35)36)17-9-12-25(33)31(19(2)26(34)30-27(3,4)5)18-22-23(28)10-8-11-24(22)29/h8,10-11,13-16,19H,7,9,12,17-18H2,1-6H3,(H,30,34)
InChIKeyVFECOTYSRUNTAQ-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.27
Rot. Bonds12

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132747640) has the molecular formula C27H37Cl2N3O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID132747640
Molecular FormulaC27H37Cl2N3O5S
Molecular Weight586.58 g/mol
Exact Mass585.18
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C27H37Cl2N3O5S/c1-7-37-21-15-13-20(14-16-21)32(38(6,35)36)17-9-12-25(33)31(19(2)26(34)30-27(3,4)5)18-22-23(28)10-8-11-24(22)29/h8,10-11,13-16,19H,7,9,12,17-18H2,1-6H3,(H,30,34)
InChIKeyVFECOTYSRUNTAQ-UHFFFAOYSA-N
XLogP5.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736679
N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125068049
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 100598294
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132635388
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125051353
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132633926
N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125072145
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125053454
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125050464
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682482
N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100709090

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 132747640) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is VFECOTYSRUNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O5S/c1-7-37-21-15-13-20(14-16-21)32(38(6,35)36)17-9-12-25(33)31(19(2)26(34)30-27(3,4)5)18-22-23(28)10-8-11-24(22)29/h8,10-11,13-16,19H,7,9,12,17-18H2,1-6H3,(H,30,34).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 586.58 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132747640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).