2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C24H34FN3O3S2 — CID 4054882

IUPAC2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCS(=O)(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C24H34FN3O3S2/c1-2-3-17-33(30,31)28(15-14-26-12-4-5-13-26)20-24(29)27(19-23-7-6-16-32-23)18-21-8-10-22(25)11-9-21/h6-11,16H,2-5,12-15,17-20H2,1H3
InChIKeyZKTOVSHKZPOVAV-UHFFFAOYSA-N
MW495.69 g/mol
LogP3.94
Rot. Bonds13

About 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4054882) has the molecular formula C24H34FN3O3S2 and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4054882
Molecular FormulaC24H34FN3O3S2
Molecular Weight495.69 g/mol
Exact Mass495.20
IUPAC Name2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCS(=O)(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C24H34FN3O3S2/c1-2-3-17-33(30,31)28(15-14-26-12-4-5-13-26)20-24(29)27(19-23-7-6-16-32-23)18-21-8-10-22(25)11-9-21/h6-11,16H,2-5,12-15,17-20H2,1H3
InChIKeyZKTOVSHKZPOVAV-UHFFFAOYSA-N
XLogP3.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031857
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4178470
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42776402
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031865
2-[(2,5-dichlorophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4641947
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 3602084
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4181485
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 4109622

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4054882) is 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is CCCCS(=O)(=O)N(CCN1CCCC1)CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZKTOVSHKZPOVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3S2/c1-2-3-17-33(30,31)28(15-14-26-12-4-5-13-26)20-24(29)27(19-23-7-6-16-32-23)18-21-8-10-22(25)11-9-21/h6-11,16H,2-5,12-15,17-20H2,1H3.
What are the key properties of 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 495.69 g/mol, XLogP of 3.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4054882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).