(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

C22H21F2N3O5S2 — CID 2542752

IUPAC(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H21F2N3O5S2/c1-12(2)20(27-34(29,30)14-4-6-18-19(10-14)32-8-7-31-18)21(28)26-22-25-17(11-33-22)13-3-5-15(23)16(24)9-13/h3-6,9-12,20,27H,7-8H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyVJNHPMJNFDDKCJ-FQEVSTJZSA-N
MW509.56 g/mol
LogP3.80
Rot. Bonds7

About (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (PubChem CID 2542752) has the molecular formula C22H21F2N3O5S2 and a molecular weight of 509.56 g/mol. Its IUPAC name is (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
PubChem CID2542752
Molecular FormulaC22H21F2N3O5S2
Molecular Weight509.56 g/mol
Exact Mass509.09
IUPAC Name(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C22H21F2N3O5S2/c1-12(2)20(27-34(29,30)14-4-6-18-19(10-14)32-8-7-31-18)21(28)26-22-25-17(11-33-22)13-3-5-15(23)16(24)9-13/h3-6,9-12,20,27H,7-8H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyVJNHPMJNFDDKCJ-FQEVSTJZSA-N
XLogP3.80
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (CID 2542752) is (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is VJNHPMJNFDDKCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F2N3O5S2/c1-12(2)20(27-34(29,30)14-4-6-18-19(10-14)32-8-7-31-18)21(28)26-22-25-17(11-33-22)13-3-5-15(23)16(24)9-13/h3-6,9-12,20,27H,7-8H2,1-2H3,(H,25,26,28)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 509.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 2542752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).