N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide

C16H12ClN3O3S — CID 84554806

IUPACN-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-14-6-5-13(7-15(14)20(22)23)19-16(21)10-24-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2,(H,19,21)
InChIKeyUTPSZJVKMXTLCH-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.99
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide (PubChem CID 84554806) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
PubChem CID84554806
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12ClN3O3S/c17-14-6-5-13(7-15(14)20(22)23)19-16(21)10-24-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2,(H,19,21)
InChIKeyUTPSZJVKMXTLCH-UHFFFAOYSA-N
XLogP3.99
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.99
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

N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
2-(4-chloro-3-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 4849504
2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 55876499
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 110007041
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
2-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 55761619
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide (CID 84554806) is N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide is N#Cc1ccc(CSCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The InChIKey is UTPSZJVKMXTLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-14-6-5-13(7-15(14)20(22)23)19-16(21)10-24-9-12-3-1-11(8-18)2-4-12/h1-7H,9-10H2,(H,19,21).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide has a molecular weight of 361.81 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 84554806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).