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

C28H33N3O5S2 — CID 43874368

IUPAC2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H33N3O5S2/c1-23-9-13-26(14-10-23)38(35,36)31(20-17-24-7-3-2-4-8-24)22-28(32)29-21-25-11-15-27(16-12-25)37(33,34)30-18-5-6-19-30/h2-4,7-16H,5-6,17-22H2,1H3,(H,29,32)
InChIKeyBXLXTBKRBMPURQ-UHFFFAOYSA-N
MW555.72 g/mol
LogP3.33
Rot. Bonds11

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

2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874368) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874368
Molecular FormulaC28H33N3O5S2
Molecular Weight555.72 g/mol
Exact Mass555.19
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H33N3O5S2/c1-23-9-13-26(14-10-23)38(35,36)31(20-17-24-7-3-2-4-8-24)22-28(32)29-21-25-11-15-27(16-12-25)37(33,34)30-18-5-6-19-30/h2-4,7-16H,5-6,17-22H2,1H3,(H,29,32)
InChIKeyBXLXTBKRBMPURQ-UHFFFAOYSA-N
XLogP3.33
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561315
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119933
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874647
2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100799790
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874380

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874368) is 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is BXLXTBKRBMPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-23-9-13-26(14-10-23)38(35,36)31(20-17-24-7-3-2-4-8-24)22-28(32)29-21-25-11-15-27(16-12-25)37(33,34)30-18-5-6-19-30/h2-4,7-16H,5-6,17-22H2,1H3,(H,29,32).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 555.72 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).