4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole

C27H31N5O2S2 — CID 11466561

IUPAC4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2ccccc2)n[nH]c1-c1cccs1
InChIInChI=1S/C27H31N5O2S2/c1-31(23-15-17-32(20-23)19-21-9-4-2-5-10-21)36(33,34)28-16-14-24-26(22-11-6-3-7-12-22)29-30-27(24)25-13-8-18-35-25/h2-13,18,23,28H,14-17,19-20H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyBADDKPFFNHTYKM-HSZRJFAPSA-N
MW521.71 g/mol
LogP4.39
Rot. Bonds10

About 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole

4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole (PubChem CID 11466561) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole
PubChem CID11466561
Molecular FormulaC27H31N5O2S2
Molecular Weight521.71 g/mol
Exact Mass521.19
IUPAC Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2ccccc2)n[nH]c1-c1cccs1
InChIInChI=1S/C27H31N5O2S2/c1-31(23-15-17-32(20-23)19-21-9-4-2-5-10-21)36(33,34)28-16-14-24-26(22-11-6-3-7-12-22)29-30-27(24)25-13-8-18-35-25/h2-13,18,23,28H,14-17,19-20H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyBADDKPFFNHTYKM-HSZRJFAPSA-N
XLogP4.39
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole?
The IUPAC name of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole (CID 11466561) is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole.
What is the SMILES notation for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole?
The canonical SMILES for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole is CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2ccccc2)n[nH]c1-c1cccs1.
What is the InChIKey of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole?
The InChIKey is BADDKPFFNHTYKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-31(23-15-17-32(20-23)19-21-9-4-2-5-10-21)36(33,34)28-16-14-24-26(22-11-6-3-7-12-22)29-30-27(24)25-13-8-18-35-25/h2-13,18,23,28H,14-17,19-20H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole?
4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole has a molecular weight of 521.71 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-phenyl-5-thiophen-2-yl-1H-pyrazole is sourced from PubChem (CID 11466561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).