(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide

C21H25N3O6S — CID 55942772

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(23-31(27,28)18-7-5-17(6-8-18)22-15(2)25)21(26)24(3)13-16-4-9-19-20(12-16)30-11-10-29-19/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyMDIQQVKAXHDXAR-AWEZNQCLSA-N
MW447.51 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide (PubChem CID 55942772) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
PubChem CID55942772
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(23-31(27,28)18-7-5-17(6-8-18)22-15(2)25)21(26)24(3)13-16-4-9-19-20(12-16)30-11-10-29-19/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyMDIQQVKAXHDXAR-AWEZNQCLSA-N
XLogP1.74
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide with MolForge

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfonylamino]-N-methylpropanamide
CID 55347038
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,4-dimethylpentanamide
CID 60938296
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 31784566
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
CID 119208731
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
CID 40954178
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 18076854
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide (CID 55942772) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide?
The InChIKey is MDIQQVKAXHDXAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(23-31(27,28)18-7-5-17(6-8-18)22-15(2)25)21(26)24(3)13-16-4-9-19-20(12-16)30-11-10-29-19/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide has a molecular weight of 447.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 55942772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).