N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C19H19BrN2O4S — CID 52668499

IUPACN-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN2O4S/c1-26-17-7-2-13(10-16(17)22(24)25)11-27-12-18(23)21-19(8-9-19)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)
InChIKeyGGJFQZGPAKIRDW-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.40
Rot. Bonds8

About N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 52668499) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID52668499
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC NameN-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN2O4S/c1-26-17-7-2-13(10-16(17)22(24)25)11-27-12-18(23)21-19(8-9-19)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)
InChIKeyGGJFQZGPAKIRDW-UHFFFAOYSA-N
XLogP4.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
CID 46686824
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 52668499) is N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NC2(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is GGJFQZGPAKIRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-26-17-7-2-13(10-16(17)22(24)25)11-27-12-18(23)21-19(8-9-19)14-3-5-15(20)6-4-14/h2-7,10H,8-9,11-12H2,1H3,(H,21,23).
What are the key properties of N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 451.34 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 52668499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).