2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C25H27BrN2O5S — CID 2264008

IUPAC2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-32-23-13-8-19(16-24(23)33-2)14-15-27-25(29)18-28(17-20-6-4-3-5-7-20)34(30,31)22-11-9-21(26)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyJUEXFRHRRKMSAV-UHFFFAOYSA-N
MW547.47 g/mol
LogP4.02
Rot. Bonds11

About 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 2264008) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID2264008
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-32-23-13-8-19(16-24(23)33-2)14-15-27-25(29)18-28(17-20-6-4-3-5-7-20)34(30,31)22-11-9-21(26)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyJUEXFRHRRKMSAV-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-ethylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 45372052
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4239320
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
CID 126081614
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892388
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)acetamide
CID 1362081
2-[benzenesulfonyl(benzyl)amino]-N-(2-phenylethyl)acetamide
CID 2681375
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126062078
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
CID 126066266

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 2264008) is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is JUEXFRHRRKMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-32-23-13-8-19(16-24(23)33-2)14-15-27-25(29)18-28(17-20-6-4-3-5-7-20)34(30,31)22-11-9-21(26)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29).
What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 547.47 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).