2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C21H27BrN2O6S — CID 100796604

IUPAC2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O6S/c1-6-24(31(26,27)17-9-7-16(22)8-10-17)14-20(25)23(2)13-15-11-18(28-3)21(30-5)19(12-15)29-4/h7-12H,6,13-14H2,1-5H3
InChIKeyNNNPXSUCSAMNTJ-UHFFFAOYSA-N
MW515.43 g/mol
LogP3.14
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 100796604) has the molecular formula C21H27BrN2O6S and a molecular weight of 515.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID100796604
Molecular FormulaC21H27BrN2O6S
Molecular Weight515.43 g/mol
Exact Mass514.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O6S/c1-6-24(31(26,27)17-9-7-16(22)8-10-17)14-20(25)23(2)13-15-11-18(28-3)21(30-5)19(12-15)29-4/h7-12H,6,13-14H2,1-5H3
InChIKeyNNNPXSUCSAMNTJ-UHFFFAOYSA-N
XLogP3.14
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 100789894
N-[(4-bromophenyl)methyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 31145252
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 100792827
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 45372052
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylacetamide
CID 55685943
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 45372050
2-(4-bromo-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 28632911
ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
CID 4639234
N-[(4-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 9416450
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
N-[(4-bromophenyl)methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26048426
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 100796604) is 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is NNNPXSUCSAMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O6S/c1-6-24(31(26,27)17-9-7-16(22)8-10-17)14-20(25)23(2)13-15-11-18(28-3)21(30-5)19(12-15)29-4/h7-12H,6,13-14H2,1-5H3.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 515.43 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-ethylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 100796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).