2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C25H26F4N2O3S2 — CID 4535917

IUPAC2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F4N2O3S2/c1-3-18(2)31(36(33,34)23-8-4-6-20(14-23)25(27,28)29)17-24(32)30(16-22-7-5-13-35-22)15-19-9-11-21(26)12-10-19/h4-14,18H,3,15-17H2,1-2H3
InChIKeyFLUNXSCBOIARLY-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.92
Rot. Bonds10

About 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4535917) has the molecular formula C25H26F4N2O3S2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4535917
Molecular FormulaC25H26F4N2O3S2
Molecular Weight542.62 g/mol
Exact Mass542.13
IUPAC Name2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F4N2O3S2/c1-3-18(2)31(36(33,34)23-8-4-6-20(14-23)25(27,28)29)17-24(32)30(16-22-7-5-13-35-22)15-19-9-11-21(26)12-10-19/h4-14,18H,3,15-17H2,1-2H3
InChIKeyFLUNXSCBOIARLY-UHFFFAOYSA-N
XLogP5.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3409274
2-[butan-2-yl(methylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4295198
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4259657
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4550323
N-benzyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5018950
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031865
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4596122
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3389989
N-benzyl-2-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649751
N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 5098639
N-benzyl-2-[butan-2-yl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032302
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 4155856

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4535917) is 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is FLUNXSCBOIARLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O3S2/c1-3-18(2)31(36(33,34)23-8-4-6-20(14-23)25(27,28)29)17-24(32)30(16-22-7-5-13-35-22)15-19-9-11-21(26)12-10-19/h4-14,18H,3,15-17H2,1-2H3.
What are the key properties of 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 542.62 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4535917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).