N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H34BrN3O4S — CID 133194747

IUPACN-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34BrN3O4S/c1-18(2)27-25(31)20(4)28(17-21-8-6-9-22(26)16-21)24(30)10-7-15-29(34(5,32)33)23-13-11-19(3)12-14-23/h6,8-9,11-14,16,18,20H,7,10,15,17H2,1-5H3,(H,27,31)
InChIKeyWDBODFSGILWRSE-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.25
Rot. Bonds11

About N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133194747) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID133194747
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34BrN3O4S/c1-18(2)27-25(31)20(4)28(17-21-8-6-9-22(26)16-21)24(30)10-7-15-29(34(5,32)33)23-13-11-19(3)12-14-23/h6,8-9,11-14,16,18,20H,7,10,15,17H2,1-5H3,(H,27,31)
InChIKeyWDBODFSGILWRSE-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194691
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125110555
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125069561
N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194768
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133226401
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 133211513
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 100729823
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132680131
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125075467
N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730163

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133194747) is N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is WDBODFSGILWRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-18(2)27-25(31)20(4)28(17-21-8-6-9-22(26)16-21)24(30)10-7-15-29(34(5,32)33)23-13-11-19(3)12-14-23/h6,8-9,11-14,16,18,20H,7,10,15,17H2,1-5H3,(H,27,31).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 552.54 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133194747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).