N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide

C17H18BrNO2S — CID 41086503

IUPACN-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO2S/c1-21-15-7-9-16(10-8-15)22-11-3-6-17(20)19-14-5-2-4-13(18)12-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)
InChIKeyTXYGEIRJRZBRGO-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.97
Rot. Bonds7

About N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide

N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41086503) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41086503
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC NameN-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO2S/c1-21-15-7-9-16(10-8-15)22-11-3-6-17(20)19-14-5-2-4-13(18)12-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)
InChIKeyTXYGEIRJRZBRGO-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.97
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)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7765787
N-(3-bromophenyl)-4-(4-methoxyphenyl)butanamide
CID 838500
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331739
N-[3-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33101027
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
3-(N-acetyl-4-methoxyanilino)-N-(3-bromophenyl)propanamide
CID 113129189
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
2-[(3-bromophenyl)carbamoylamino]-N-(4-methoxyphenyl)acetamide
CID 1055744
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
N-(3-bromophenyl)heptanamide
CID 4596383

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41086503) is N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is TXYGEIRJRZBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-21-15-7-9-16(10-8-15)22-11-3-6-17(20)19-14-5-2-4-13(18)12-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20).
What are the key properties of N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide?
N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 380.31 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).