N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

C18H19Cl3N2O3S — CID 30394084

IUPACN-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H19Cl3N2O3S/c1-3-16(12-7-5-4-6-8-12)22-18(24)11-23(27(2,25)26)17-10-14(20)13(19)9-15(17)21/h4-10,16H,3,11H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyDVTBXLNUBWFUKY-INIZCTEOSA-N
MW449.79 g/mol
LogP4.68
Rot. Bonds7

About N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide

N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30394084) has the molecular formula C18H19Cl3N2O3S and a molecular weight of 449.79 g/mol. Its IUPAC name is N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
PubChem CID30394084
Molecular FormulaC18H19Cl3N2O3S
Molecular Weight449.79 g/mol
Exact Mass448.02
IUPAC NameN-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H19Cl3N2O3S/c1-3-16(12-7-5-4-6-8-12)22-18(24)11-23(27(2,25)26)17-10-14(20)13(19)9-15(17)21/h4-10,16H,3,11H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyDVTBXLNUBWFUKY-INIZCTEOSA-N
XLogP4.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 99958229
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 38018458
2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 93486649
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 30396951
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 30305609
2-(2-chloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161076
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43909489
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 46771918
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 46764303
2-(2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885818
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 92681417

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide (CID 30394084) is N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is CC[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is DVTBXLNUBWFUKY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19Cl3N2O3S/c1-3-16(12-7-5-4-6-8-12)22-18(24)11-23(27(2,25)26)17-10-14(20)13(19)9-15(17)21/h4-10,16H,3,11H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide?
N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 449.79 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30394084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).