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

C27H38BrN3O5S — CID 133152357

IUPACN-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C27H38BrN3O5S/c1-5-7-18-29-27(33)21(3)30(20-22-14-16-23(28)17-15-22)26(32)13-10-19-31(37(4,34)35)24-11-8-9-12-25(24)36-6-2/h8-9,11-12,14-17,21H,5-7,10,13,18-20H2,1-4H3,(H,29,33)
InChIKeyBGYVBOJFSWJMSB-UHFFFAOYSA-N
MW596.59 g/mol
LogP4.73
Rot. Bonds15

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

N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133152357) has the molecular formula C27H38BrN3O5S and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID133152357
Molecular FormulaC27H38BrN3O5S
Molecular Weight596.59 g/mol
Exact Mass595.17
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C27H38BrN3O5S/c1-5-7-18-29-27(33)21(3)30(20-22-14-16-23(28)17-15-22)26(32)13-10-19-31(37(4,34)35)24-11-8-9-12-25(24)36-6-2/h8-9,11-12,14-17,21H,5-7,10,13,18-20H2,1-4H3,(H,29,33)
InChIKeyBGYVBOJFSWJMSB-UHFFFAOYSA-N
XLogP4.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132691907
N-[(4-bromophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132624995
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934
N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132685987
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132734031
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720178
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132632386
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133146384
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100670852
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100576717

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide (CID 133152357) is N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is BGYVBOJFSWJMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN3O5S/c1-5-7-18-29-27(33)21(3)30(20-22-14-16-23(28)17-15-22)26(32)13-10-19-31(37(4,34)35)24-11-8-9-12-25(24)36-6-2/h8-9,11-12,14-17,21H,5-7,10,13,18-20H2,1-4H3,(H,29,33).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 596.59 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133152357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).