N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H29N3O7S2 — CID 3467263

IUPACN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H29N3O7S2/c1-22(2,3)33-13-12-23-21(26)15-24(17-11-10-16(31-4)14-19(17)32-5)34(29,30)20-9-7-6-8-18(20)25(27)28/h6-11,14H,12-13,15H2,1-5H3,(H,23,26)
InChIKeyCWFRDGUOPIRLSE-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.46
Rot. Bonds11

About N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 3467263) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID3467263
Molecular FormulaC22H29N3O7S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C22H29N3O7S2/c1-22(2,3)33-13-12-23-21(26)15-24(17-11-10-16(31-4)14-19(17)32-5)34(29,30)20-9-7-6-8-18(20)25(27)28/h6-11,14H,12-13,15H2,1-5H3,(H,23,26)
InChIKeyCWFRDGUOPIRLSE-UHFFFAOYSA-N
XLogP3.46
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345118
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126035578
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
CID 43891798
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 40631968
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
N-(4-bromophenyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43891779
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1117129
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26771886

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 3467263) is N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is CWFRDGUOPIRLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-22(2,3)33-13-12-23-21(26)15-24(17-11-10-16(31-4)14-19(17)32-5)34(29,30)20-9-7-6-8-18(20)25(27)28/h6-11,14H,12-13,15H2,1-5H3,(H,23,26).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 511.62 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3467263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).