(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C13H20N2O3S — CID 99603521

IUPAC(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)NC(C)(C)CN)ccc2O1
InChIInChI=1S/C13H20N2O3S/c1-9-6-10-7-11(4-5-12(10)18-9)19(16,17)15-13(2,3)8-14/h4-5,7,9,15H,6,8,14H2,1-3H3/t9-/m0/s1
InChIKeyHQRXSAHWYTUQJQ-VIFPVBQESA-N
MW284.38 g/mol
LogP1.03
Rot. Bonds4

About (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 99603521) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID99603521
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)NC(C)(C)CN)ccc2O1
InChIInChI=1S/C13H20N2O3S/c1-9-6-10-7-11(4-5-12(10)18-9)19(16,17)15-13(2,3)8-14/h4-5,7,9,15H,6,8,14H2,1-3H3/t9-/m0/s1
InChIKeyHQRXSAHWYTUQJQ-VIFPVBQESA-N
XLogP1.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S,2R)-2-(aminomethyl)cyclopentyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97325780
2-methyl-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119973166
2-methyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 165460112
N-(2-amino-2-cyclopropylethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120582443
N-(4-aminocyclohexyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 75430990
(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99793673
N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126823942
1-acetyl-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119975736
(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97220391
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119967986
N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 139017544
2-methyl-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119977213

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 99603521) is (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is C[C@H]1Cc2cc(S(=O)(=O)NC(C)(C)CN)ccc2O1.
What is the InChIKey of (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is HQRXSAHWYTUQJQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-6-10-7-11(4-5-12(10)18-9)19(16,17)15-13(2,3)8-14/h4-5,7,9,15H,6,8,14H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 99603521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).