(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

C19H21ClN2O5S — CID 2462966

IUPAC(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12(2)18(19(23)21-14-5-3-4-13(20)10-14)22-28(24,25)15-6-7-16-17(11-15)27-9-8-26-16/h3-7,10-12,18,22H,8-9H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyYCRSOCUDRICJTI-GOSISDBHSA-N
MW424.91 g/mol
LogP3.05
Rot. Bonds6

About (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (PubChem CID 2462966) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
PubChem CID2462966
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O5S/c1-12(2)18(19(23)21-14-5-3-4-13(20)10-14)22-28(24,25)15-6-7-16-17(11-15)27-9-8-26-16/h3-7,10-12,18,22H,8-9H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyYCRSOCUDRICJTI-GOSISDBHSA-N
XLogP3.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 25481403
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
CID 2117787
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 3277210
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 40812088

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (CID 2462966) is (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is YCRSOCUDRICJTI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12(2)18(19(23)21-14-5-3-4-13(20)10-14)22-28(24,25)15-6-7-16-17(11-15)27-9-8-26-16/h3-7,10-12,18,22H,8-9H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 424.91 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 2462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).