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

C23H27ClN2O5S — CID 40812088

IUPAC(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C23H27ClN2O5S/c1-14(2)21(23(27)25-22(15-3-4-15)16-5-7-17(24)8-6-16)26-32(28,29)18-9-10-19-20(13-18)31-12-11-30-19/h5-10,13-15,21-22,26H,3-4,11-12H2,1-2H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyJSRRHACLJHOEAU-FGZHOGPDSA-N
MW479.00 g/mol
LogP3.68
Rot. Bonds8

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

(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (PubChem CID 40812088) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
PubChem CID40812088
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C23H27ClN2O5S/c1-14(2)21(23(27)25-22(15-3-4-15)16-5-7-17(24)8-6-16)26-32(28,29)18-9-10-19-20(13-18)31-12-11-30-19/h5-10,13-15,21-22,26H,3-4,11-12H2,1-2H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyJSRRHACLJHOEAU-FGZHOGPDSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide with MolForge

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Related Compounds

(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-(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)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
(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
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2556147
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (CID 40812088) is (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is JSRRHACLJHOEAU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-14(2)21(23(27)25-22(15-3-4-15)16-5-7-17(24)8-6-16)26-32(28,29)18-9-10-19-20(13-18)31-12-11-30-19/h5-10,13-15,21-22,26H,3-4,11-12H2,1-2H3,(H,25,27)/t21-,22-/m1/s1.
What are the key properties of (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 479.00 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 40812088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).