N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C28H35N3O4S2 — CID 100695196

IUPACN-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H35N3O4S2/c1-5-30(6-2)23-14-12-22(13-15-23)20-29-28(32)21-31(26-10-8-9-11-27(26)35-7-3)37(33,34)25-18-16-24(36-4)17-19-25/h8-19H,5-7,20-21H2,1-4H3,(H,29,32)
InChIKeyKKXSPPIAVKLZKG-UHFFFAOYSA-N
MW541.74 g/mol
LogP5.17
Rot. Bonds13

About N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 100695196) has the molecular formula C28H35N3O4S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID100695196
Molecular FormulaC28H35N3O4S2
Molecular Weight541.74 g/mol
Exact Mass541.21
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H35N3O4S2/c1-5-30(6-2)23-14-12-22(13-15-23)20-29-28(32)21-31(26-10-8-9-11-27(26)35-7-3)37(33,34)25-18-16-24(36-4)17-19-25/h8-19H,5-7,20-21H2,1-4H3,(H,29,32)
InChIKeyKKXSPPIAVKLZKG-UHFFFAOYSA-N
XLogP5.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2969185
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 53280090
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898908
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280258
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30250186
N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898903
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2232163

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 100695196) is N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)NCc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is KKXSPPIAVKLZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S2/c1-5-30(6-2)23-14-12-22(13-15-23)20-29-28(32)21-31(26-10-8-9-11-27(26)35-7-3)37(33,34)25-18-16-24(36-4)17-19-25/h8-19H,5-7,20-21H2,1-4H3,(H,29,32).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 541.74 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100695196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).