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

C27H29F4N3O4S2 — CID 1031865

IUPACN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H29F4N3O4S2/c28-23-8-6-21(7-9-23)18-33(19-24-4-2-16-39-24)26(35)20-34(11-10-32-12-14-38-15-13-32)40(36,37)25-5-1-3-22(17-25)27(29,30)31/h1-9,16-17H,10-15,18-20H2
InChIKeyYZMLAXYGFJBVTE-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.46
Rot. Bonds11

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

N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1031865) has the molecular formula C27H29F4N3O4S2 and a molecular weight of 599.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1031865
Molecular FormulaC27H29F4N3O4S2
Molecular Weight599.67 g/mol
Exact Mass599.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(CCN1CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C27H29F4N3O4S2/c28-23-8-6-21(7-9-23)18-33(19-24-4-2-16-39-24)26(35)20-34(11-10-32-12-14-38-15-13-32)40(36,37)25-5-1-3-22(17-25)27(29,30)31/h1-9,16-17H,10-15,18-20H2
InChIKeyYZMLAXYGFJBVTE-UHFFFAOYSA-N
XLogP4.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4259657
2-[(2,5-dichlorophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4641947
N-benzyl-2-[propyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5018950
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3958361
2-[butan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4535917
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42776402
N-benzyl-2-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649751
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 4049565
4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4063947
2-[butylsulfonyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4054882

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 1031865) is N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(CCN1CCOCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YZMLAXYGFJBVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4S2/c28-23-8-6-21(7-9-23)18-33(19-24-4-2-16-39-24)26(35)20-34(11-10-32-12-14-38-15-13-32)40(36,37)25-5-1-3-22(17-25)27(29,30)31/h1-9,16-17H,10-15,18-20H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 599.67 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1031865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).