N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

C22H26F2N2O5S — CID 87535714

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)O2
InChIInChI=1S/C22H26F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21+/m0/s1
InChIKeyBJCMXGHALGERIJ-SIGULFFNSA-N
MW468.52 g/mol
LogP1.99
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 87535714) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID87535714
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)O2
InChIInChI=1S/C22H26F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21+/m0/s1
InChIKeyBJCMXGHALGERIJ-SIGULFFNSA-N
XLogP1.99
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide (CID 87535714) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)O2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is BJCMXGHALGERIJ-SIGULFFNSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-3-14-4-5-22-18(8-14)20(12-32(29,30)31-22)25-11-21(28)19(26-13(2)27)9-15-6-16(23)10-17(24)7-15/h4-8,10,19-21,25,28H,3,9,11-12H2,1-2H3,(H,26,27)/t19-,20?,21+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 468.52 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 87535714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).