N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide

C18H19BrClNO2S — CID 5179110

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO2S/c1-23-17-7-4-15(19)10-14(17)11-21-18(22)8-9-24-12-13-2-5-16(20)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyDSCJBVXIVCWVNT-UHFFFAOYSA-N
MW428.78 g/mol
LogP5.05
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 5179110) has the molecular formula C18H19BrClNO2S and a molecular weight of 428.78 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
PubChem CID5179110
Molecular FormulaC18H19BrClNO2S
Molecular Weight428.78 g/mol
Exact Mass427.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO2S/c1-23-17-7-4-15(19)10-14(17)11-21-18(22)8-9-24-12-13-2-5-16(20)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,21,22)
InChIKeyDSCJBVXIVCWVNT-UHFFFAOYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.78
LogP ≤ 55.05
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

4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
3-[(4-chlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 4064424
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28633274
3-[(2-chlorophenyl)methylsulfanyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 4988113
3-(4-chlorophenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483295
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide (CID 5179110) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide is COc1ccc(Br)cc1CNC(=O)CCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is DSCJBVXIVCWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2S/c1-23-17-7-4-15(19)10-14(17)11-21-18(22)8-9-24-12-13-2-5-16(20)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 428.78 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 5179110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).