2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

C27H30BrN3O5S2 — CID 43874397

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30BrN3O5S2/c28-24-10-14-26(15-11-24)38(35,36)31(19-16-22-6-2-1-3-7-22)21-27(32)29-20-23-8-12-25(13-9-23)37(33,34)30-17-4-5-18-30/h1-3,6-15H,4-5,16-21H2,(H,29,32)
InChIKeyMKCYBZZLVASKDM-UHFFFAOYSA-N
MW620.59 g/mol
LogP3.78
Rot. Bonds11

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874397) has the molecular formula C27H30BrN3O5S2 and a molecular weight of 620.59 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874397
Molecular FormulaC27H30BrN3O5S2
Molecular Weight620.59 g/mol
Exact Mass619.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H30BrN3O5S2/c28-24-10-14-26(15-11-24)38(35,36)31(19-16-22-6-2-1-3-7-22)21-27(32)29-20-23-8-12-25(13-9-23)37(33,34)30-17-4-5-18-30/h1-3,6-15H,4-5,16-21H2,(H,29,32)
InChIKeyMKCYBZZLVASKDM-UHFFFAOYSA-N
XLogP3.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874368
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561315
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874395
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874513
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967163
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874580
2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100799790
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 1120654
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874647
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
CID 126064929
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874397) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is MKCYBZZLVASKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S2/c28-24-10-14-26(15-11-24)38(35,36)31(19-16-22-6-2-1-3-7-22)21-27(32)29-20-23-8-12-25(13-9-23)37(33,34)30-17-4-5-18-30/h1-3,6-15H,4-5,16-21H2,(H,29,32).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 620.59 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).