N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

C24H30BrClN2O2S — CID 133146083

IUPACN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30BrClN2O2S/c1-17(23(30)27-24(2,3)4)28(16-18-7-5-8-19(25)15-18)22(29)9-6-14-31-21-12-10-20(26)11-13-21/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,27,30)
InChIKeyGQSJTUIGGTZHPK-UHFFFAOYSA-N
MW525.94 g/mol
LogP6.31
Rot. Bonds9

About N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 133146083) has the molecular formula C24H30BrClN2O2S and a molecular weight of 525.94 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID133146083
Molecular FormulaC24H30BrClN2O2S
Molecular Weight525.94 g/mol
Exact Mass524.09
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H30BrClN2O2S/c1-17(23(30)27-24(2,3)4)28(16-18-7-5-8-19(25)15-18)22(29)9-6-14-31-21-12-10-20(26)11-13-21/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,27,30)
InChIKeyGQSJTUIGGTZHPK-UHFFFAOYSA-N
XLogP6.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100564992
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132617292
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133145829
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 132729858
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159
N-tert-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712328
2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133146100
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (CID 133146083) is N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is GQSJTUIGGTZHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2O2S/c1-17(23(30)27-24(2,3)4)28(16-18-7-5-8-19(25)15-18)22(29)9-6-14-31-21-12-10-20(26)11-13-21/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,27,30).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 525.94 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 133146083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).