N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C14H21NO5S — CID 139017544

IUPACN-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)N(C)CC(CO)CO)ccc2O1
InChIInChI=1S/C14H21NO5S/c1-10-5-12-6-13(3-4-14(12)20-10)21(18,19)15(2)7-11(8-16)9-17/h3-4,6,10-11,16-17H,5,7-9H2,1-2H3
InChIKeyGIXKLHOHRACLPT-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.23
Rot. Bonds6

About N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 139017544) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID139017544
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC NameN-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)N(C)CC(CO)CO)ccc2O1
InChIInChI=1S/C14H21NO5S/c1-10-5-12-6-13(3-4-14(12)20-10)21(18,19)15(2)7-11(8-16)9-17/h3-4,6,10-11,16-17H,5,7-9H2,1-2H3
InChIKeyGIXKLHOHRACLPT-UHFFFAOYSA-N
XLogP0.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 165460112
N,2-dimethyl-N-pyrrolidin-3-yl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119978923
N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126823942
(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99603521
2-methyl-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119973166
2-amino-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 82605121
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
N-(2-amino-2-cyclopropylethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120582443
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-(4-aminocyclohexyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 75430990
(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97220391
tert-butyl N-[4-(hydroxymethyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 119039894

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 139017544) is N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide is CC1Cc2cc(S(=O)(=O)N(C)CC(CO)CO)ccc2O1.
What is the InChIKey of N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is GIXKLHOHRACLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-5-12-6-13(3-4-14(12)20-10)21(18,19)15(2)7-11(8-16)9-17/h3-4,6,10-11,16-17H,5,7-9H2,1-2H3.
What are the key properties of N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 315.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 139017544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).