N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C23H22ClN3O5S2 — CID 51345091

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O5S2/c24-19-12-10-18(11-13-19)17-33-15-14-25-23(28)16-26(20-6-2-1-3-7-20)34(31,32)22-9-5-4-8-21(22)27(29)30/h1-13H,14-17H2,(H,25,28)
InChIKeyDXRGSJJXUROTPZ-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.49
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 51345091) has the molecular formula C23H22ClN3O5S2 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID51345091
Molecular FormulaC23H22ClN3O5S2
Molecular Weight520.03 g/mol
Exact Mass519.07
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O5S2/c24-19-12-10-18(11-13-19)17-33-15-14-25-23(28)16-26(20-6-2-1-3-7-20)34(31,32)22-9-5-4-8-21(22)27(29)30/h1-13H,14-17H2,(H,25,28)
InChIKeyDXRGSJJXUROTPZ-UHFFFAOYSA-N
XLogP4.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345118
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2278637
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263518
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126032316
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126035578
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 51345091) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is DXRGSJJXUROTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S2/c24-19-12-10-18(11-13-19)17-33-15-14-25-23(28)16-26(20-6-2-1-3-7-20)34(31,32)22-9-5-4-8-21(22)27(29)30/h1-13H,14-17H2,(H,25,28).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 520.03 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 51345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).