N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide

C23H31BrN2O4S — CID 100797034

IUPACN-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(CC)cc(Br)cc2CC)cc1C
InChIInChI=1S/C23H31BrN2O4S/c1-6-17-13-19(24)14-18(7-2)23(17)25-22(27)15-26(8-3)31(28,29)20-10-11-21(30-9-4)16(5)12-20/h10-14H,6-9,15H2,1-5H3,(H,25,27)
InChIKeyXPAMQIISVHLKLX-UHFFFAOYSA-N
MW511.48 g/mol
LogP4.93
Rot. Bonds10

About N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide

N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide (PubChem CID 100797034) has the molecular formula C23H31BrN2O4S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
PubChem CID100797034
Molecular FormulaC23H31BrN2O4S
Molecular Weight511.48 g/mol
Exact Mass510.12
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(CC)cc(Br)cc2CC)cc1C
InChIInChI=1S/C23H31BrN2O4S/c1-6-17-13-19(24)14-18(7-2)23(17)25-22(27)15-26(8-3)31(28,29)20-10-11-21(30-9-4)16(5)12-20/h10-14H,6-9,15H2,1-5H3,(H,25,27)
InChIKeyXPAMQIISVHLKLX-UHFFFAOYSA-N
XLogP4.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373249
N-(4-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373266
N-(2,5-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 28548744
N-(2,4-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373387
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373402
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37496925
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[4-(diethylsulfamoyl)phenoxy]acetamide
CID 100800911
N-(1,2-benzothiazol-5-yl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 100797754
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
N-(4-bromo-2,6-diethylphenyl)-2-[2-methyl-4-(propylsulfamoyl)phenoxy]acetamide
CID 100796629
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 45371881
N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide (CID 100797034) is N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(CC)cc(Br)cc2CC)cc1C.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
The InChIKey is XPAMQIISVHLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O4S/c1-6-17-13-19(24)14-18(7-2)23(17)25-22(27)15-26(8-3)31(28,29)20-10-11-21(30-9-4)16(5)12-20/h10-14H,6-9,15H2,1-5H3,(H,25,27).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide?
N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide has a molecular weight of 511.48 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide is sourced from PubChem (CID 100797034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).