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

C18H21NO5S — CID 90497781

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H21NO5S/c1-12-4-6-15(8-13(12)2)25(21,22)19-10-18(3,20)14-5-7-16-17(9-14)24-11-23-16/h4-9,19-20H,10-11H2,1-3H3
InChIKeyAYKRZWAKFKSJFF-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.22
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 90497781) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
PubChem CID90497781
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H21NO5S/c1-12-4-6-15(8-13(12)2)25(21,22)19-10-18(3,20)14-5-7-16-17(9-14)24-11-23-16/h4-9,19-20H,10-11H2,1-3H3
InChIKeyAYKRZWAKFKSJFF-UHFFFAOYSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
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-[2-(4-chlorophenyl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 110291564
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-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 110370490
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
CID 90497869
4-fluoro-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 110291434
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 95368051
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide (CID 90497781) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is AYKRZWAKFKSJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-4-6-15(8-13(12)2)25(21,22)19-10-18(3,20)14-5-7-16-17(9-14)24-11-23-16/h4-9,19-20H,10-11H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.22, 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]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 90497781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).