N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide

C17H19NO5S — CID 91511303

IUPACN-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
SMILESC[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO5S/c1-13(11-19)18(10-14-5-3-2-4-6-14)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h2-9,13,19H,10-12H2,1H3/t13-/m1/s1
InChIKeyWBADOJUPWXVRQD-CYBMUJFWSA-N
MW349.41 g/mol
LogP1.99
Rot. Bonds6

About N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide

N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 91511303) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
PubChem CID91511303
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
SMILESC[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO5S/c1-13(11-19)18(10-14-5-3-2-4-6-14)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h2-9,13,19H,10-12H2,1H3/t13-/m1/s1
InChIKeyWBADOJUPWXVRQD-CYBMUJFWSA-N
XLogP1.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 74614197
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 20706684
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649063
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471008

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide (CID 91511303) is N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide is C[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is WBADOJUPWXVRQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-13(11-19)18(10-14-5-3-2-4-6-14)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h2-9,13,19H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide?
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 91511303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).