N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide

C16H13Cl2FN2O3S — CID 9232383

IUPACN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3S/c1-9(12-6-15(19)14(18)7-13(12)17)20-16(22)8-25-11-4-2-10(3-5-11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyMRXFPHHYFCXXJX-SECBINFHSA-N
MW403.26 g/mol
LogP5.01
Rot. Bonds6

About N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 9232383) has the molecular formula C16H13Cl2FN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID9232383
Molecular FormulaC16H13Cl2FN2O3S
Molecular Weight403.26 g/mol
Exact Mass402.00
IUPAC NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3S/c1-9(12-6-15(19)14(18)7-13(12)17)20-16(22)8-25-11-4-2-10(3-5-11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/t9-/m1/s1
InChIKeyMRXFPHHYFCXXJX-SECBINFHSA-N
XLogP5.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132073
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxyphenyl)sulfanylacetamide
CID 55837152
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 112764226
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
N-(2,5-dichlorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26086204
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 9232383) is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide is C[C@@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is MRXFPHHYFCXXJX-SECBINFHSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3S/c1-9(12-6-15(19)14(18)7-13(12)17)20-16(22)8-25-11-4-2-10(3-5-11)21(23)24/h2-7,9H,8H2,1H3,(H,20,22)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 403.26 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 9232383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).