4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol

C19H22F2N2O4S — CID 58802820

IUPAC4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
SMILESCNC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3
InChIKeyNRUZNFZUWHYRJY-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.51
Rot. Bonds7

About 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol

4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol (PubChem CID 58802820) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
PubChem CID58802820
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
SMILESCNC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3
InChIKeyNRUZNFZUWHYRJY-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57511489
CID 57511489
CID 57512189
CID 57512189
CID 58802730
CID 58802730
CID 58909420
CID 58909420
CID 58966661
CID 58966661
CID 58966743
CID 58966743
CID 60043788
CID 60043788
CID 60207079
CID 60207079
CID 68538902
CID 68538902
CID 68667098
CID 68667098
CID 68667103
CID 68667103
CID 68668232
CID 68668232

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol (CID 58802820) is 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol is CNC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
The InChIKey is NRUZNFZUWHYRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-22-16(8-12-6-13(20)9-14(21)7-12)18(24)10-23-17-11-28(25,26)27-19-5-3-2-4-15(17)19/h2-7,9,16-18,22-24H,8,10-11H2,1H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol?
4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol has a molecular weight of 412.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol is sourced from PubChem (CID 58802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).