N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate

C40H41BrF4N4O10S2 — CID 159182474

IUPACN-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)c(F)c1.O=C(Nc1ccccc1F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H20F2N2O5S.C11H13FN2O3S.C9H8BrFO2/c1-29-19(25)14-6-7-15(17(22)12-14)13-24(18-5-3-2-4-16(18)21)20(26)23-8-10-30(27,28)11-9-23;12-9-3-1-2-4-10(9)13-11(15)14-5-7-18(16,17)8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3
InChIKeyKNBPARGNELOUEX-UHFFFAOYSA-N
MW957.82 g/mol
LogP6.20
Rot. Bonds7

About N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate

N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate (PubChem CID 159182474) has the molecular formula C40H41BrF4N4O10S2 and a molecular weight of 957.82 g/mol. Its IUPAC name is N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound NameN-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
PubChem CID159182474
Molecular FormulaC40H41BrF4N4O10S2
Molecular Weight957.82 g/mol
Exact Mass956.14
IUPAC NameN-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)c(F)c1.O=C(Nc1ccccc1F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H20F2N2O5S.C11H13FN2O3S.C9H8BrFO2/c1-29-19(25)14-6-7-15(17(22)12-14)13-24(18-5-3-2-4-16(18)21)20(26)23-8-10-30(27,28)11-9-23;12-9-3-1-2-4-10(9)13-11(15)14-5-7-18(16,17)8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3
InChIKeyKNBPARGNELOUEX-UHFFFAOYSA-N
XLogP6.20
TPSA176.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.82
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 162013949
N-(4-chlorophenyl)morpholine-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[[4-chloro-N-(morpholine-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 162000401
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
CID 140894414
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448
N-(2-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[2-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 161268306
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate?
The IUPAC name of N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate (CID 159182474) is N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)c(F)c1.O=C(Nc1ccccc1F)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate?
The InChIKey is KNBPARGNELOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5S.C11H13FN2O3S.C9H8BrFO2/c1-29-19(25)14-6-7-15(17(22)12-14)13-24(18-5-3-2-4-16(18)21)20(26)23-8-10-30(27,28)11-9-23;12-9-3-1-2-4-10(9)13-11(15)14-5-7-18(16,17)8-6-14;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-7,12H,8-11,13H2,1H3;1-4H,5-8H2,(H,13,15);2-4H,5H2,1H3.
What are the key properties of N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate?
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate has a molecular weight of 957.82 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 159182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).