(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide

C20H23FN2O5S — CID 2117787

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(F)cc1NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C20H23FN2O5S/c1-12(2)19(20(24)22-16-10-14(21)5-4-13(16)3)23-29(25,26)15-6-7-17-18(11-15)28-9-8-27-17/h4-7,10-12,19,23H,8-9H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyOUHRHJSMFARACE-IBGZPJMESA-N
MW422.48 g/mol
LogP2.85
Rot. Bonds6

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide (PubChem CID 2117787) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
PubChem CID2117787
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(F)cc1NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C20H23FN2O5S/c1-12(2)19(20(24)22-16-10-14(21)5-4-13(16)3)23-29(25,26)15-6-7-17-18(11-15)28-9-8-27-17/h4-7,10-12,19,23H,8-9H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyOUHRHJSMFARACE-IBGZPJMESA-N
XLogP2.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 3277210
methyl 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoyl]amino]-4-methylbenzoate
CID 55339084
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42905268
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide (CID 2117787) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide is Cc1ccc(F)cc1NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide?
The InChIKey is OUHRHJSMFARACE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-12(2)19(20(24)22-16-10-14(21)5-4-13(16)3)23-29(25,26)15-6-7-17-18(11-15)28-9-8-27-17/h4-7,10-12,19,23H,8-9H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide has a molecular weight of 422.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 2117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).