N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide

C32H39BrClN3O5S — CID 133196869

IUPACN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C32H39BrClN3O5S/c1-32(2,3)35-31(39)28(20-23-10-7-6-8-11-23)36(22-24-13-15-25(33)16-14-24)30(38)12-9-19-37(43(5,40)41)26-17-18-29(42-4)27(34)21-26/h6-8,10-11,13-18,21,28H,9,12,19-20,22H2,1-5H3,(H,35,39)
InChIKeyUBORYHRAOSBNNR-UHFFFAOYSA-N
MW693.10 g/mol
LogP6.21
Rot. Bonds13

About N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133196869) has the molecular formula C32H39BrClN3O5S and a molecular weight of 693.10 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133196869
Molecular FormulaC32H39BrClN3O5S
Molecular Weight693.10 g/mol
Exact Mass691.15
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C32H39BrClN3O5S/c1-32(2,3)35-31(39)28(20-23-10-7-6-8-11-23)36(22-24-13-15-25(33)16-14-24)30(38)12-9-19-37(43(5,40)41)26-17-18-29(42-4)27(34)21-26/h6-8,10-11,13-18,21,28H,9,12,19-20,22H2,1-5H3,(H,35,39)
InChIKeyUBORYHRAOSBNNR-UHFFFAOYSA-N
XLogP6.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.10
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125086533
N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133253342
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133193408
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133193144
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100661801
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125097850
N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521087
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258209
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133262859
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125106029
2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196798
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 133193152

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide (CID 133196869) is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is UBORYHRAOSBNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrClN3O5S/c1-32(2,3)35-31(39)28(20-23-10-7-6-8-11-23)36(22-24-13-15-25(33)16-14-24)30(38)12-9-19-37(43(5,40)41)26-17-18-29(42-4)27(34)21-26/h6-8,10-11,13-18,21,28H,9,12,19-20,22H2,1-5H3,(H,35,39).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 693.10 g/mol, XLogP of 6.21, 13 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-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133196869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).