N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H30BrClN2O2S — CID 132630841

IUPACN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C28H30BrClN2O2S/c1-2-31-28(34)26(19-21-7-4-3-5-8-21)32(20-22-10-12-23(29)13-11-22)27(33)9-6-18-35-25-16-14-24(30)15-17-25/h3-5,7-8,10-17,26H,2,6,9,18-20H2,1H3,(H,31,34)
InChIKeyNARYHIUYKCHXMI-UHFFFAOYSA-N
MW573.98 g/mol
LogP6.75
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132630841) has the molecular formula C28H30BrClN2O2S and a molecular weight of 573.98 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID132630841
Molecular FormulaC28H30BrClN2O2S
Molecular Weight573.98 g/mol
Exact Mass572.09
IUPAC NameN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C28H30BrClN2O2S/c1-2-31-28(34)26(19-21-7-4-3-5-8-21)32(20-22-10-12-23(29)13-11-22)27(33)9-6-18-35-25-16-14-24(30)15-17-25/h3-5,7-8,10-17,26H,2,6,9,18-20H2,1H3,(H,31,34)
InChIKeyNARYHIUYKCHXMI-UHFFFAOYSA-N
XLogP6.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 132620989
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2S)-2-[(4-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523701
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626912
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132630841) is N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is NARYHIUYKCHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN2O2S/c1-2-31-28(34)26(19-21-7-4-3-5-8-21)32(20-22-10-12-23(29)13-11-22)27(33)9-6-18-35-25-16-14-24(30)15-17-25/h3-5,7-8,10-17,26H,2,6,9,18-20H2,1H3,(H,31,34).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 573.98 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132630841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).