2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid

C34H43ClFN4O13PS — CID 70135027

IUPAC2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C21H23ClFNO5.C10H12N2O3S.C3H8NO5P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;3-7,11H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyCHZSMMUGHQSPIT-UHFFFAOYSA-N
MW833.22 g/mol
LogP4.34
Rot. Bonds13

About 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid

2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid (PubChem CID 70135027) has the molecular formula C34H43ClFN4O13PS and a molecular weight of 833.22 g/mol. Its IUPAC name is 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
PubChem CID70135027
Molecular FormulaC34H43ClFN4O13PS
Molecular Weight833.22 g/mol
Exact Mass832.20
IUPAC Name2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
SMILESCC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C21H23ClFNO5.C10H12N2O3S.C3H8NO5P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;3-7,11H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyCHZSMMUGHQSPIT-UHFFFAOYSA-N
XLogP4.34
TPSA246.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.22
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid (CID 70135027) is 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid is CC(C)N1C(=O)c2ccccc2NS1(=O)=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The InChIKey is CHZSMMUGHQSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C10H12N2O3S.C3H8NO5P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;3-7,11H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid has a molecular weight of 833.22 g/mol, XLogP of 4.34, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).