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

C16H19F4N3O3S2 — CID 156696424

IUPACN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3(F)F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H19F4N3O3S2/c17-15(18)4-8(5-15)23-28(25,26)12-9-3-7(21)1-2-11(9)27-14(12)22-13(24)10-6-16(10,19)20/h7-8,10,23H,1-6,21H2,(H,22,24)/t7-,10?/m0/s1
InChIKeyGGRMEDXRFKVPMG-BYDSUWOYSA-N
MW441.47 g/mol
LogP2.23
Rot. Bonds5

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

N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 156696424) has the molecular formula C16H19F4N3O3S2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID156696424
Molecular FormulaC16H19F4N3O3S2
Molecular Weight441.47 g/mol
Exact Mass441.08
IUPAC NameN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3(F)F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H19F4N3O3S2/c17-15(18)4-8(5-15)23-28(25,26)12-9-3-7(21)1-2-11(9)27-14(12)22-13(24)10-6-16(10,19)20/h7-8,10,23H,1-6,21H2,(H,22,24)/t7-,10?/m0/s1
InChIKeyGGRMEDXRFKVPMG-BYDSUWOYSA-N
XLogP2.23
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 156696424) is N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)C3CC3(F)F)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1.
What is the InChIKey of N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is GGRMEDXRFKVPMG-BYDSUWOYSA-N. The full InChI is InChI=1S/C16H19F4N3O3S2/c17-15(18)4-8(5-15)23-28(25,26)12-9-3-7(21)1-2-11(9)27-14(12)22-13(24)10-6-16(10,19)20/h7-8,10,23H,1-6,21H2,(H,22,24)/t7-,10?/m0/s1.
What are the key properties of N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).