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

C25H33BrClN3O4S — CID 133146057

IUPACN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H33BrClN3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-9-6-10-20(26)15-19)23(31)13-8-14-30(35(5,33)34)22-12-7-11-21(27)16-22/h6-7,9-12,15-16,18H,8,13-14,17H2,1-5H3,(H,28,32)
InChIKeyMBHIVWCAYGJABR-UHFFFAOYSA-N
MW586.98 g/mol
LogP4.98
Rot. Bonds10

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

N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide (PubChem CID 133146057) has the molecular formula C25H33BrClN3O4S and a molecular weight of 586.98 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
PubChem CID133146057
Molecular FormulaC25H33BrClN3O4S
Molecular Weight586.98 g/mol
Exact Mass585.11
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H33BrClN3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-9-6-10-20(26)15-19)23(31)13-8-14-30(35(5,33)34)22-12-7-11-21(27)16-22/h6-7,9-12,15-16,18H,8,13-14,17H2,1-5H3,(H,28,32)
InChIKeyMBHIVWCAYGJABR-UHFFFAOYSA-N
XLogP4.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125110555
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100522302
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133145519
N-[(3-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173175
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132735204
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 132727800

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide (CID 133146057) is N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide?
The InChIKey is MBHIVWCAYGJABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrClN3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-9-6-10-20(26)15-19)23(31)13-8-14-30(35(5,33)34)22-12-7-11-21(27)16-22/h6-7,9-12,15-16,18H,8,13-14,17H2,1-5H3,(H,28,32).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide has a molecular weight of 586.98 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133146057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).