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

C17H19NO5S — CID 97042809

IUPACN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)24(20,21)18-8-7-15(19)13-5-6-16-17(10-13)23-11-22-16/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyVGXJPUSHBKNTEE-HNNXBMFYSA-N
MW349.41 g/mol
LogP2.13
Rot. Bonds6

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

N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide (PubChem CID 97042809) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide
PubChem CID97042809
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)24(20,21)18-8-7-15(19)13-5-6-16-17(10-13)23-11-22-16/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyVGXJPUSHBKNTEE-HNNXBMFYSA-N
XLogP2.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806437
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-5-chlorothiophene-2-sulfonamide
CID 71804352
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide
CID 90581543
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
CID 134848959
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]naphthalene-1-carboxamide
CID 121132420

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide (CID 97042809) is N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide?
The InChIKey is VGXJPUSHBKNTEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)24(20,21)18-8-7-15(19)13-5-6-16-17(10-13)23-11-22-16/h2-6,9-10,15,18-19H,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide?
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 97042809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).