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

C25H29FN2O3S2 — CID 3409274

IUPAC2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29FN2O3S2/c1-4-20(3)28(33(30,31)24-13-7-19(2)8-14-24)18-25(29)27(17-23-6-5-15-32-23)16-21-9-11-22(26)12-10-21/h5-15,20H,4,16-18H2,1-3H3
InChIKeyNXUSYZUXBGCNIV-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.21
Rot. Bonds10

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

2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3409274) has the molecular formula C25H29FN2O3S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3409274
Molecular FormulaC25H29FN2O3S2
Molecular Weight488.65 g/mol
Exact Mass488.16
IUPAC Name2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29FN2O3S2/c1-4-20(3)28(33(30,31)24-13-7-19(2)8-14-24)18-25(29)27(17-23-6-5-15-32-23)16-21-9-11-22(26)12-10-21/h5-15,20H,4,16-18H2,1-3H3
InChIKeyNXUSYZUXBGCNIV-UHFFFAOYSA-N
XLogP5.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl(methylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4295198
2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4535917
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3655543
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031857
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1026590
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
N-benzyl-2-[tert-butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060276
N-benzyl-2-[butan-2-yl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032302
N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 3703675
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 4155856
N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 5098639

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3409274) is 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is NXUSYZUXBGCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S2/c1-4-20(3)28(33(30,31)24-13-7-19(2)8-14-24)18-25(29)27(17-23-6-5-15-32-23)16-21-9-11-22(26)12-10-21/h5-15,20H,4,16-18H2,1-3H3.
What are the key properties of 2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 488.65 g/mol, XLogP of 5.21, 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-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3409274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).