N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

C27H38ClN3O5S — CID 133145514

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O5S/c1-7-36-24-15-9-8-14-23(24)31(37(6,34)35)17-11-16-25(32)30(19-21-12-10-13-22(28)18-21)20(2)26(33)29-27(3,4)5/h8-10,12-15,18,20H,7,11,16-17,19H2,1-6H3,(H,29,33)
InChIKeyXDVOGLCUHPMYIK-UHFFFAOYSA-N
MW552.14 g/mol
LogP4.62
Rot. Bonds12

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133145514) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID133145514
Molecular FormulaC27H38ClN3O5S
Molecular Weight552.14 g/mol
Exact Mass551.22
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O5S/c1-7-36-24-15-9-8-14-23(24)31(37(6,34)35)17-11-16-25(32)30(19-21-12-10-13-22(28)18-21)20(2)26(33)29-27(3,4)5/h8-10,12-15,18,20H,7,11,16-17,19H2,1-6H3,(H,29,33)
InChIKeyXDVOGLCUHPMYIK-UHFFFAOYSA-N
XLogP4.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153799
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125061222
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133145519
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132734011
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125088822
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125103364
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153764
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 133145514) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is XDVOGLCUHPMYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-7-36-24-15-9-8-14-23(24)31(37(6,34)35)17-11-16-25(32)30(19-21-12-10-13-22(28)18-21)20(2)26(33)29-27(3,4)5/h8-10,12-15,18,20H,7,11,16-17,19H2,1-6H3,(H,29,33).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.62, 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-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133145514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).