2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C26H27BrClN3O5S2 — CID 43874513

IUPAC2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H27BrClN3O5S2/c27-22-7-3-21(4-8-22)18-31(38(35,36)25-13-9-23(28)10-14-25)19-26(32)29-17-20-5-11-24(12-6-20)37(33,34)30-15-1-2-16-30/h3-14H,1-2,15-19H2,(H,29,32)
InChIKeyKSXYUVNKBKLGFC-UHFFFAOYSA-N
MW641.01 g/mol
LogP4.39
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874513) has the molecular formula C26H27BrClN3O5S2 and a molecular weight of 641.01 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874513
Molecular FormulaC26H27BrClN3O5S2
Molecular Weight641.01 g/mol
Exact Mass639.03
IUPAC Name2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C26H27BrClN3O5S2/c27-22-7-3-21(4-8-22)18-31(38(35,36)25-13-9-23(28)10-14-25)19-26(32)29-17-20-5-11-24(12-6-20)37(33,34)30-15-1-2-16-30/h3-14H,1-2,15-19H2,(H,29,32)
InChIKeyKSXYUVNKBKLGFC-UHFFFAOYSA-N
XLogP4.39
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874580
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874511
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126064644
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798420
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 126085155
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100792928
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797796
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874513) is 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is KSXYUVNKBKLGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O5S2/c27-22-7-3-21(4-8-22)18-31(38(35,36)25-13-9-23(28)10-14-25)19-26(32)29-17-20-5-11-24(12-6-20)37(33,34)30-15-1-2-16-30/h3-14H,1-2,15-19H2,(H,29,32).
What are the key properties of 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 641.01 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).