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

C28H33N5O3S2 — CID 56683546

IUPAC4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole
SMILESCOc1cccc(-c2n[nH]c(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C28H33N5O3S2/c1-32(23-14-16-33(20-23)19-21-8-4-3-5-9-21)38(34,35)29-15-13-25-27(22-10-6-11-24(18-22)36-2)30-31-28(25)26-12-7-17-37-26/h3-12,17-18,23,29H,13-16,19-20H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyPSVBEKARULHSMY-HSZRJFAPSA-N
MW551.74 g/mol
LogP4.40
Rot. Bonds11

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

4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole (PubChem CID 56683546) has the molecular formula C28H33N5O3S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole
PubChem CID56683546
Molecular FormulaC28H33N5O3S2
Molecular Weight551.74 g/mol
Exact Mass551.20
IUPAC Name4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole
SMILESCOc1cccc(-c2n[nH]c(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C28H33N5O3S2/c1-32(23-14-16-33(20-23)19-21-8-4-3-5-9-21)38(34,35)29-15-13-25-27(22-10-6-11-24(18-22)36-2)30-31-28(25)26-12-7-17-37-26/h3-12,17-18,23,29H,13-16,19-20H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyPSVBEKARULHSMY-HSZRJFAPSA-N
XLogP4.40
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 54.40
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-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole?
The IUPAC name of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole (CID 56683546) is 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole.
What is the SMILES notation for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole?
The canonical SMILES for 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole is COc1cccc(-c2n[nH]c(-c3cccs3)c2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole?
The InChIKey is PSVBEKARULHSMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N5O3S2/c1-32(23-14-16-33(20-23)19-21-8-4-3-5-9-21)38(34,35)29-15-13-25-27(22-10-6-11-24(18-22)36-2)30-31-28(25)26-12-7-17-37-26/h3-12,17-18,23,29H,13-16,19-20H2,1-2H3,(H,30,31)/t23-/m1/s1.
What are the key properties of 4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole?
4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole has a molecular weight of 551.74 g/mol, XLogP of 4.40, 11 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-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazole is sourced from PubChem (CID 56683546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).