4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide

C27H31FN2O6S2 — CID 175198284

IUPAC4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide
SMILESCCc1ccc2c(c1)CCN(c1ccc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)cc1F)S2(O)O
InChIInChI=1S/C27H31FN2O6S2/c1-3-18-5-12-26-20(15-18)13-14-30(38(26,35)36)25-11-8-21(16-23(25)28)27(32)29-24(17-31)19-6-9-22(10-7-19)37(33,34)4-2/h5-12,15-16,24,31,35-36H,3-4,13-14,17H2,1-2H3,(H,29,32)
InChIKeyJHBORSZVMZQBJM-UHFFFAOYSA-N
MW562.69 g/mol
LogP4.73
Rot. Bonds8

About 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide

4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide (PubChem CID 175198284) has the molecular formula C27H31FN2O6S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide
PubChem CID175198284
Molecular FormulaC27H31FN2O6S2
Molecular Weight562.69 g/mol
Exact Mass562.16
IUPAC Name4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide
SMILESCCc1ccc2c(c1)CCN(c1ccc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)cc1F)S2(O)O
InChIInChI=1S/C27H31FN2O6S2/c1-3-18-5-12-26-20(15-18)13-14-30(38(26,35)36)25-11-8-21(16-23(25)28)27(32)29-24(17-31)19-6-9-22(10-7-19)37(33,34)4-2/h5-12,15-16,24,31,35-36H,3-4,13-14,17H2,1-2H3,(H,29,32)
InChIKeyJHBORSZVMZQBJM-UHFFFAOYSA-N
XLogP4.73
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
CID 156571495
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide
CID 175144124
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
N-[(1S)-1-(4-chlorophenyl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40811861
N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
CID 149216642
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
CID 146403525
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 175132146
(4S)-4-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 135332825
ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
CID 145064772

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide?
The IUPAC name of 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide (CID 175198284) is 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide?
The canonical SMILES for 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide is CCc1ccc2c(c1)CCN(c1ccc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)cc1F)S2(O)O.
What is the InChIKey of 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide?
The InChIKey is JHBORSZVMZQBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O6S2/c1-3-18-5-12-26-20(15-18)13-14-30(38(26,35)36)25-11-8-21(16-23(25)28)27(32)29-24(17-31)19-6-9-22(10-7-19)37(33,34)4-2/h5-12,15-16,24,31,35-36H,3-4,13-14,17H2,1-2H3,(H,29,32).
What are the key properties of 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide?
4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide has a molecular weight of 562.69 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-1,1-dihydroxy-3,4-dihydro-1λ4,2-benzothiazin-2-yl)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluorobenzamide is sourced from PubChem (CID 175198284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).