tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate

C19H23FN4O7S — CID 129202343

IUPACtert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc([N+](=O)[O-])ccc3F)CCC(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C19H23FN4O7S/c1-18(2,3)31-17(26)21-16-22-19(13-9-11(24(27)28)5-6-14(13)20)8-7-12(25)10-15(19)32(29,30)23(16)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,21,22,26)/t15-,19?/m0/s1
InChIKeyMFXPOENOBMVIKL-FUKCDUGKSA-N
MW470.48 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate

tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate (PubChem CID 129202343) has the molecular formula C19H23FN4O7S and a molecular weight of 470.48 g/mol. Its IUPAC name is tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
PubChem CID129202343
Molecular FormulaC19H23FN4O7S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Nametert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2(c3cc([N+](=O)[O-])ccc3F)CCC(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C19H23FN4O7S/c1-18(2,3)31-17(26)21-16-22-19(13-9-11(24(27)28)5-6-14(13)20)8-7-12(25)10-15(19)32(29,30)23(16)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,21,22,26)/t15-,19?/m0/s1
InChIKeyMFXPOENOBMVIKL-FUKCDUGKSA-N
XLogP2.21
TPSA148.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202341
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-2-methoxyacetamide;tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;tert-butyl N-[4a-[2-fluoro-5-[(2-methoxyacetyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;tert-butyl N-[4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate;methane;uranium
CID 159008079
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201659
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 88594147
tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
CID 70915925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate (CID 129202343) is tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc([N+](=O)[O-])ccc3F)CCC(=O)C[C@@H]2S1(=O)=O.
What is the InChIKey of tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
The InChIKey is MFXPOENOBMVIKL-FUKCDUGKSA-N. The full InChI is InChI=1S/C19H23FN4O7S/c1-18(2,3)31-17(26)21-16-22-19(13-9-11(24(27)28)5-6-14(13)20)8-7-12(25)10-15(19)32(29,30)23(16)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,21,22,26)/t15-,19?/m0/s1.
What are the key properties of tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate?
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate has a molecular weight of 470.48 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate is sourced from PubChem (CID 129202343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).