N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C19H22BrNO3S — CID 86904362

IUPACN-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(C)Sc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H22BrNO3S/c1-13(25-16-7-5-15(20)6-8-16)12-21-19(22)11-14-4-9-17(23-2)18(10-14)24-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyMNTILBFWEZHNSN-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.31
Rot. Bonds8

About N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 86904362) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID86904362
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC NameN-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC(C)Sc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H22BrNO3S/c1-13(25-16-7-5-15(20)6-8-16)12-21-19(22)11-14-4-9-17(23-2)18(10-14)24-3/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyMNTILBFWEZHNSN-UHFFFAOYSA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
N-(2-bromo-2-cyclopropylethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 114315916
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
N-[2-[[2-(4-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935130
(2R)-2-amino-N-[2-(4-bromophenyl)sulfanylpropyl]propanamide
CID 119322850
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
N-(2-hydroxypropyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 43394122
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 86904362) is N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCC(C)Sc2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is MNTILBFWEZHNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-13(25-16-7-5-15(20)6-8-16)12-21-19(22)11-14-4-9-17(23-2)18(10-14)24-3/h4-10,13H,11-12H2,1-3H3,(H,21,22).
What are the key properties of N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 424.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 86904362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).