3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide

C12H18N2O4S — CID 167855755

IUPAC3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CC(CO)Oc2ccccc21
InChIInChI=1S/C12H18N2O4S/c13-19(16,17)7-3-6-14-8-10(9-15)18-12-5-2-1-4-11(12)14/h1-2,4-5,10,15H,3,6-9H2,(H2,13,16,17)
InChIKeyDWYMFABEJPBGBM-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.08
Rot. Bonds5

About 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide

3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide (PubChem CID 167855755) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide
PubChem CID167855755
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCN1CC(CO)Oc2ccccc21
InChIInChI=1S/C12H18N2O4S/c13-19(16,17)7-3-6-14-8-10(9-15)18-12-5-2-1-4-11(12)14/h1-2,4-5,10,15H,3,6-9H2,(H2,13,16,17)
InChIKeyDWYMFABEJPBGBM-UHFFFAOYSA-N
XLogP-0.08
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 18356979
[(2R)-4-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 97238204
4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 88501926
5-(hydroxymethyl)-3-(2-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 19773689
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 82112897
(6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 171370263
2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
CID 142097405
(5-bromo-2-chlorophenyl)-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71846987
ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
CID 77237917
4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173113216
4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 119934699
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565784

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide?
The IUPAC name of 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide (CID 167855755) is 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide is NS(=O)(=O)CCCN1CC(CO)Oc2ccccc21.
What is the InChIKey of 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide?
The InChIKey is DWYMFABEJPBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-19(16,17)7-3-6-14-8-10(9-15)18-12-5-2-1-4-11(12)14/h1-2,4-5,10,15H,3,6-9H2,(H2,13,16,17).
What are the key properties of 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide?
3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide has a molecular weight of 286.35 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 167855755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).