(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride

C14H13ClF4N2O4S2 — CID 156696383

IUPAC(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
SMILESO=C(Nc1sc2c(c1S(=O)(=O)Cl)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H13ClF4N2O4S2/c15-27(24,25)10-7-3-5(20-13(23)14(17,18)19)1-2-9(7)26-12(10)21-11(22)6-4-8(6)16/h5-6,8H,1-4H2,(H,20,23)(H,21,22)/t5-,6-,8-/m0/s1
InChIKeyDQRZARNDSRGIOY-HAFWLYHUSA-N
MW448.85 g/mol
LogP2.51
Rot. Bonds4

About (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride

(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride (PubChem CID 156696383) has the molecular formula C14H13ClF4N2O4S2 and a molecular weight of 448.85 g/mol. Its IUPAC name is (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride.

Molecular Properties

Compound Name(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
PubChem CID156696383
Molecular FormulaC14H13ClF4N2O4S2
Molecular Weight448.85 g/mol
Exact Mass447.99
IUPAC Name(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
SMILESO=C(Nc1sc2c(c1S(=O)(=O)Cl)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H13ClF4N2O4S2/c15-27(24,25)10-7-3-5(20-13(23)14(17,18)19)1-2-9(7)26-12(10)21-11(22)6-4-8(6)16/h5-6,8H,1-4H2,(H,20,23)(H,21,22)/t5-,6-,8-/m0/s1
InChIKeyDQRZARNDSRGIOY-HAFWLYHUSA-N
XLogP2.51
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride with MolForge

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Related Compounds

N-[3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146278718
N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 146284483
trans-(1R,2S)-N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156696123
N-[(5S)-5-amino-3-[(3,3-difluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696144
N-[(5S)-3-[(3,3-difluorocyclobutyl)sulfamoyl]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696161
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
(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696247
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
trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156696365
N-[5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696386
(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
CID 156696415
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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride?
The IUPAC name of (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride (CID 156696383) is (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride.
What is the SMILES notation for (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride?
The canonical SMILES for (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride is O=C(Nc1sc2c(c1S(=O)(=O)Cl)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F.
What is the InChIKey of (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride?
The InChIKey is DQRZARNDSRGIOY-HAFWLYHUSA-N. The full InChI is InChI=1S/C14H13ClF4N2O4S2/c15-27(24,25)10-7-3-5(20-13(23)14(17,18)19)1-2-9(7)26-12(10)21-11(22)6-4-8(6)16/h5-6,8H,1-4H2,(H,20,23)(H,21,22)/t5-,6-,8-/m0/s1.
What are the key properties of (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride?
(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride has a molecular weight of 448.85 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride is sourced from PubChem (CID 156696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).