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

C18H18F7N3O4S2 — CID 156696215

IUPACN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1(F)F
InChIInChI=1S/C18H18F7N3O4S2/c19-16(20)4-8(5-16)28-34(31,32)12-9-3-7(26-15(30)18(23,24)25)1-2-11(9)33-14(12)27-13(29)10-6-17(10,21)22/h7-8,10,28H,1-6H2,(H,26,30)(H,27,29)/t7-,10?/m0/s1
InChIKeyQUHXKTOGQNYVLK-BYDSUWOYSA-N
MW537.48 g/mol
LogP2.95
Rot. Bonds6

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

N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 156696215) has the molecular formula C18H18F7N3O4S2 and a molecular weight of 537.48 g/mol. Its IUPAC name is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID156696215
Molecular FormulaC18H18F7N3O4S2
Molecular Weight537.48 g/mol
Exact Mass537.06
IUPAC NameN-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1(F)F
InChIInChI=1S/C18H18F7N3O4S2/c19-16(20)4-8(5-16)28-34(31,32)12-9-3-7(26-15(30)18(23,24)25)1-2-11(9)33-14(12)27-13(29)10-6-17(10,21)22/h7-8,10,28H,1-6H2,(H,26,30)(H,27,29)/t7-,10?/m0/s1
InChIKeyQUHXKTOGQNYVLK-BYDSUWOYSA-N
XLogP2.95
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 156696215) is N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1sc2c(c1S(=O)(=O)NC1CC(F)(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)C1CC1(F)F.
What is the InChIKey of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is QUHXKTOGQNYVLK-BYDSUWOYSA-N. The full InChI is InChI=1S/C18H18F7N3O4S2/c19-16(20)4-8(5-16)28-34(31,32)12-9-3-7(26-15(30)18(23,24)25)1-2-11(9)33-14(12)27-13(29)10-6-17(10,21)22/h7-8,10,28H,1-6H2,(H,26,30)(H,27,29)/t7-,10?/m0/s1.
What are the key properties of N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 537.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).