2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C27H31N3O5S2 — CID 100799790

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H31N3O5S2/c31-27(28-18-17-23-13-15-26(16-14-23)36(32,33)29-19-7-8-20-29)22-30(21-24-9-3-1-4-10-24)37(34,35)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-22H2,(H,28,31)
InChIKeyAPXNYQJXNMLIJA-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.02
Rot. Bonds11

About 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100799790) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
PubChem CID100799790
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C27H31N3O5S2/c31-27(28-18-17-23-13-15-26(16-14-23)36(32,33)29-19-7-8-20-29)22-30(21-24-9-3-1-4-10-24)37(34,35)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-22H2,(H,28,31)
InChIKeyAPXNYQJXNMLIJA-UHFFFAOYSA-N
XLogP3.02
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798825
2-[benzenesulfonyl(benzyl)amino]-N-(2-phenylethyl)acetamide
CID 2681375
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797796
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100797310
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798562
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874368
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798420
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874406
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874513

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100799790) is 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
The InChIKey is APXNYQJXNMLIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c31-27(28-18-17-23-13-15-26(16-14-23)36(32,33)29-19-7-8-20-29)22-30(21-24-9-3-1-4-10-24)37(34,35)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-22H2,(H,28,31).
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?
2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 541.70 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100799790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).