3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide

C18H19BrN2O3S — CID 55997750

IUPAC3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-13(14-4-3-5-16(12-14)21(23)24)20(2)18(22)10-11-25-17-8-6-15(19)7-9-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMPOUELWMNXSRCX-UHFFFAOYSA-N
MW423.33 g/mol
LogP5.06
Rot. Bonds7

About 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide

3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 55997750) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
PubChem CID55997750
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-13(14-4-3-5-16(12-14)21(23)24)20(2)18(22)10-11-25-17-8-6-15(19)7-9-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMPOUELWMNXSRCX-UHFFFAOYSA-N
XLogP5.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
N-[1-(3-chlorophenyl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55595194
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
N-(1-aminopropan-2-yl)-3-(4-bromophenyl)sulfanyl-N-methylpropanamide;hydrochloride
CID 119585352
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide (CID 55997750) is 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is MPOUELWMNXSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-13(14-4-3-5-16(12-14)21(23)24)20(2)18(22)10-11-25-17-8-6-15(19)7-9-17/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 423.33 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 55997750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).