N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C16H21N3O5S — CID 71806437

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O5S/c1-10-16(11(2)19(3)18-10)25(21,22)17-7-6-13(20)12-4-5-14-15(8-12)24-9-23-14/h4-5,8,13,17,20H,6-7,9H2,1-3H3
InChIKeyIMHUTYMZWDSUHN-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.17
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71806437) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71806437
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O5S/c1-10-16(11(2)19(3)18-10)25(21,22)17-7-6-13(20)12-4-5-14-15(8-12)24-9-23-14/h4-5,8,13,17,20H,6-7,9H2,1-3H3
InChIKeyIMHUTYMZWDSUHN-UHFFFAOYSA-N
XLogP1.17
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide
CID 97042809
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-5-chlorothiophene-2-sulfonamide
CID 71804352
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 90613554
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51505008
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
CID 119099582

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 71806437) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is IMHUTYMZWDSUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10-16(11(2)19(3)18-10)25(21,22)17-7-6-13(20)12-4-5-14-15(8-12)24-9-23-14/h4-5,8,13,17,20H,6-7,9H2,1-3H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 367.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71806437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).