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

C16H21F2N3O3S2 — CID 156696144

IUPACN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-16(18)6-10(7-16)21-26(23,24)13-11-5-9(19)3-4-12(11)25-15(13)20-14(22)8-1-2-8/h8-10,21H,1-7,19H2,(H,20,22)/t9-/m0/s1
InChIKeyYDEBCAFDYMXLQR-VIFPVBQESA-N
MW405.49 g/mol
LogP1.99
Rot. Bonds5

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

N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 156696144) has the molecular formula C16H21F2N3O3S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
PubChem CID156696144
Molecular FormulaC16H21F2N3O3S2
Molecular Weight405.49 g/mol
Exact Mass405.10
IUPAC NameN-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
SMILESN[C@H]1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NC3CC(F)(F)C3)c2C1
InChIInChI=1S/C16H21F2N3O3S2/c17-16(18)6-10(7-16)21-26(23,24)13-11-5-9(19)3-4-12(11)25-15(13)20-14(22)8-1-2-8/h8-10,21H,1-7,19H2,(H,20,22)/t9-/m0/s1
InChIKeyYDEBCAFDYMXLQR-VIFPVBQESA-N
XLogP1.99
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.99
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]cyclopropanecarboxamide?
The IUPAC name of N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 156696144) is N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is N[C@H]1CCc2sc(NC(=O)C3CC3)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]cyclopropanecarboxamide?
The InChIKey is YDEBCAFDYMXLQR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21F2N3O3S2/c17-16(18)6-10(7-16)21-26(23,24)13-11-5-9(19)3-4-12(11)25-15(13)20-14(22)8-1-2-8/h8-10,21H,1-7,19H2,(H,20,22)/t9-/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]cyclopropanecarboxamide?
N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 405.49 g/mol, XLogP of 1.99, 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]cyclopropanecarboxamide is sourced from PubChem (CID 156696144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).