N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide

C26H31N3O4S2 — CID 45489202

IUPACN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O4S2/c30-24(18-28-13-11-23(17-28)27-26(31)15-22-12-14-34-20-22)19-29(16-21-7-3-1-4-8-21)35(32,33)25-9-5-2-6-10-25/h1-10,12,14,20,23-24,30H,11,13,15-19H2,(H,27,31)
InChIKeyAXHAIZKISBVMFT-UHFFFAOYSA-N
MW513.69 g/mol
LogP2.73
Rot. Bonds11

About N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide

N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide (PubChem CID 45489202) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
PubChem CID45489202
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O4S2/c30-24(18-28-13-11-23(17-28)27-26(31)15-22-12-14-34-20-22)19-29(16-21-7-3-1-4-8-21)35(32,33)25-9-5-2-6-10-25/h1-10,12,14,20,23-24,30H,11,13,15-19H2,(H,27,31)
InChIKeyAXHAIZKISBVMFT-UHFFFAOYSA-N
XLogP2.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 15947280
N1-benzyl-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829959
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(thiophen-2-ylmethanesulfonylamino)-methyl]-phenyl}-acetamide
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N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide
CID 45488252
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 45488397
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]thiophene-3-carboxamide
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CID 3241740
3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)propanamide
CID 24980923
N-[(1S,2R)-1-benzyl-2-hydroxy-3-[2-thienylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]propyl]-2-(2-thienyl)acetamide
CID 15947499
N-benzyl-N-methyl-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15998395
(2R)-2-acetamido-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[2-thienylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]propyl]propanamide
CID 49768776
(2S)-2-acetamido-N-[(1S,2R)-2-hydroxy-1-phenethyl-3-[2-thienylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]propyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide (CID 45489202) is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
The InChIKey is AXHAIZKISBVMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c30-24(18-28-13-11-23(17-28)27-26(31)15-22-12-14-34-20-22)19-29(16-21-7-3-1-4-8-21)35(32,33)25-9-5-2-6-10-25/h1-10,12,14,20,23-24,30H,11,13,15-19H2,(H,27,31).
What are the key properties of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide?
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide has a molecular weight of 513.69 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 45489202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).