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

C18H21NO7S — CID 90497830

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H21NO7S/c1-18(20,12-4-6-15-17(8-12)26-11-25-15)10-19-27(21,22)13-5-7-14(23-2)16(9-13)24-3/h4-9,19-20H,10-11H2,1-3H3
InChIKeySNRQUMSJLNNUON-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.62
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 90497830) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID90497830
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H21NO7S/c1-18(20,12-4-6-15-17(8-12)26-11-25-15)10-19-27(21,22)13-5-7-14(23-2)16(9-13)24-3/h4-9,19-20H,10-11H2,1-3H3
InChIKeySNRQUMSJLNNUON-UHFFFAOYSA-N
XLogP1.62
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
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
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 95368051
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 51128729

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide (CID 90497830) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is SNRQUMSJLNNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-18(20,12-4-6-15-17(8-12)26-11-25-15)10-19-27(21,22)13-5-7-14(23-2)16(9-13)24-3/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-dimethoxybenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 395.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90497830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).