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

C25H29N5O2S3 — CID 56673575

IUPAC4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cccs1
InChIInChI=1S/C25H29N5O2S3/c1-29(20-12-14-30(18-20)17-19-7-3-2-4-8-19)35(31,32)26-13-11-21-24(22-9-5-15-33-22)27-28-25(21)23-10-6-16-34-23/h2-10,15-16,20,26H,11-14,17-18H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMVDYZGCQVHAMFD-HXUWFJFHSA-N
MW527.74 g/mol
LogP4.45
Rot. Bonds10

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

4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole (PubChem CID 56673575) has the molecular formula C25H29N5O2S3 and a molecular weight of 527.74 g/mol. Its IUPAC name is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole
PubChem CID56673575
Molecular FormulaC25H29N5O2S3
Molecular Weight527.74 g/mol
Exact Mass527.15
IUPAC Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole
SMILESCN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cccs1
InChIInChI=1S/C25H29N5O2S3/c1-29(20-12-14-30(18-20)17-19-7-3-2-4-8-19)35(31,32)26-13-11-21-24(22-9-5-15-33-22)27-28-25(21)23-10-6-16-34-23/h2-10,15-16,20,26H,11-14,17-18H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyMVDYZGCQVHAMFD-HXUWFJFHSA-N
XLogP4.45
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.74
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole?
The IUPAC name of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole (CID 56673575) is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole.
What is the SMILES notation for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole?
The canonical SMILES for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole is CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cccs1.
What is the InChIKey of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole?
The InChIKey is MVDYZGCQVHAMFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N5O2S3/c1-29(20-12-14-30(18-20)17-19-7-3-2-4-8-19)35(31,32)26-13-11-21-24(22-9-5-15-33-22)27-28-25(21)23-10-6-16-34-23/h2-10,15-16,20,26H,11-14,17-18H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole?
4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole has a molecular weight of 527.74 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3,5-dithiophen-2-yl-1H-pyrazole is sourced from PubChem (CID 56673575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).