N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide

C17H19NO5S — CID 90497776

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-10-17(2,19)13-5-8-15-16(9-13)23-11-22-15/h3-9,18-19H,10-11H2,1-2H3
InChIKeyPWASMYKEBMEXPE-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.91
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide (PubChem CID 90497776) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
PubChem CID90497776
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-10-17(2,19)13-5-8-15-16(9-13)23-11-22-15/h3-9,18-19H,10-11H2,1-2H3
InChIKeyPWASMYKEBMEXPE-UHFFFAOYSA-N
XLogP1.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 99873120
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
CID 100699977
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide (CID 90497776) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The InChIKey is PWASMYKEBMEXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-10-17(2,19)13-5-8-15-16(9-13)23-11-22-15/h3-9,18-19H,10-11H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90497776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).