N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide

C18H16F3N3O5S2 — CID 91358139

IUPACN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)c1cccs1
InChIInChI=1S/C18H16F3N3O5S2/c1-24(11-22)17(26)12(23-16(25)14-6-4-9-30-14)8-10-31(27,28)15-7-3-2-5-13(15)29-18(19,20)21/h2-7,9,12H,8,10H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyUXPFKCOYFCXJFQ-LBPRGKRZSA-N
MW475.47 g/mol
LogP2.55
Rot. Bonds8

About N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide (PubChem CID 91358139) has the molecular formula C18H16F3N3O5S2 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide
PubChem CID91358139
Molecular FormulaC18H16F3N3O5S2
Molecular Weight475.47 g/mol
Exact Mass475.05
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide
SMILESCN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)c1cccs1
InChIInChI=1S/C18H16F3N3O5S2/c1-24(11-22)17(26)12(23-16(25)14-6-4-9-30-14)8-10-31(27,28)15-7-3-2-5-13(15)29-18(19,20)21/h2-7,9,12H,8,10H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyUXPFKCOYFCXJFQ-LBPRGKRZSA-N
XLogP2.55
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide (CID 91358139) is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide is CN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)c1cccs1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide?
The InChIKey is UXPFKCOYFCXJFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F3N3O5S2/c1-24(11-22)17(26)12(23-16(25)14-6-4-9-30-14)8-10-31(27,28)15-7-3-2-5-13(15)29-18(19,20)21/h2-7,9,12H,8,10H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).