trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

C16H20F3N3O3S2 — CID 156696251

IUPACtrans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H20F3N3O3S2/c17-11-4-9(11)14(23)21-15-13(10-3-7(20)1-2-12(10)26-15)27(24,25)22-8-5-16(18,19)6-8/h7-9,11,22H,1-6,20H2,(H,21,23)/t7-,9-,11-/m0/s1
InChIKeyGQSLMTVCUBZSTQ-ARENWVFISA-N
MW423.48 g/mol
LogP1.94
Rot. Bonds5

About trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 156696251) has the molecular formula C16H20F3N3O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID156696251
Molecular FormulaC16H20F3N3O3S2
Molecular Weight423.48 g/mol
Exact Mass423.09
IUPAC Nametrans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H20F3N3O3S2/c17-11-4-9(11)14(23)21-15-13(10-3-7(20)1-2-12(10)26-15)27(24,25)22-8-5-16(18,19)6-8/h7-9,11,22H,1-6,20H2,(H,21,23)/t7-,9-,11-/m0/s1
InChIKeyGQSLMTVCUBZSTQ-ARENWVFISA-N
XLogP1.94
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 156696251) is trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1.
What is the InChIKey of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is GQSLMTVCUBZSTQ-ARENWVFISA-N. The full InChI is InChI=1S/C16H20F3N3O3S2/c17-11-4-9(11)14(23)21-15-13(10-3-7(20)1-2-12(10)26-15)27(24,25)22-8-5-16(18,19)6-8/h7-9,11,22H,1-6,20H2,(H,21,23)/t7-,9-,11-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).