[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate

C27H27F4N3O8S — CID 142034031

IUPAC[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate
SMILESCC(C)CN(OC(=O)NC(Cc1ccc(Oc2nc(F)c(F)c(F)c2F)cc1)C(C)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27F4N3O8S/c1-14(2)12-34(43(37,38)18-8-9-20-21(11-18)40-13-39-20)42-27(36)32-19(15(3)35)10-16-4-6-17(7-5-16)41-26-24(30)22(28)23(29)25(31)33-26/h4-9,11,14-15,19,35H,10,12-13H2,1-3H3,(H,32,36)
InChIKeyMZNAUKMUJPABJN-UHFFFAOYSA-N
MW629.59 g/mol
LogP4.44
Rot. Bonds11

About [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate

[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate (PubChem CID 142034031) has the molecular formula C27H27F4N3O8S and a molecular weight of 629.59 g/mol. Its IUPAC name is [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate
PubChem CID142034031
Molecular FormulaC27H27F4N3O8S
Molecular Weight629.59 g/mol
Exact Mass629.15
IUPAC Name[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate
SMILESCC(C)CN(OC(=O)NC(Cc1ccc(Oc2nc(F)c(F)c(F)c2F)cc1)C(C)O)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27F4N3O8S/c1-14(2)12-34(43(37,38)18-8-9-20-21(11-18)40-13-39-20)42-27(36)32-19(15(3)35)10-16-4-6-17(7-5-16)41-26-24(30)22(28)23(29)25(31)33-26/h4-9,11,14-15,19,35H,10,12-13H2,1-3H3,(H,32,36)
InChIKeyMZNAUKMUJPABJN-UHFFFAOYSA-N
XLogP4.44
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate?
The IUPAC name of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate (CID 142034031) is [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate.
What is the SMILES notation for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate?
The canonical SMILES for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate is CC(C)CN(OC(=O)NC(Cc1ccc(Oc2nc(F)c(F)c(F)c2F)cc1)C(C)O)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate?
The InChIKey is MZNAUKMUJPABJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O8S/c1-14(2)12-34(43(37,38)18-8-9-20-21(11-18)40-13-39-20)42-27(36)32-19(15(3)35)10-16-4-6-17(7-5-16)41-26-24(30)22(28)23(29)25(31)33-26/h4-9,11,14-15,19,35H,10,12-13H2,1-3H3,(H,32,36).
What are the key properties of [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate?
[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate has a molecular weight of 629.59 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino] N-[3-hydroxy-1-[4-[(3,4,5,6-tetrafluoro-2-pyridinyl)oxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 142034031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).