N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide

C16H22N4O4S — CID 51505008

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C16H22N4O4S/c1-11-16(9-20(4)18-11)25(21,22)17-8-13(19(2)3)12-5-6-14-15(7-12)24-10-23-14/h5-7,9,13,17H,8,10H2,1-4H3/t13-/m1/s1
InChIKeyLWOPULWHDFJMGJ-CYBMUJFWSA-N
MW366.44 g/mol
LogP1.04
Rot. Bonds6

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 51505008) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID51505008
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C16H22N4O4S/c1-11-16(9-20(4)18-11)25(21,22)17-8-13(19(2)3)12-5-6-14-15(7-12)24-10-23-14/h5-7,9,13,17H,8,10H2,1-4H3/t13-/m1/s1
InChIKeyLWOPULWHDFJMGJ-CYBMUJFWSA-N
XLogP1.04
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110287478
1,3-dimethyl-N-(2-methylpropyl)pyrazole-4-sulfonamide
CID 19681194
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 42456672
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
N-[(2S)-2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51499811
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806437
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51853666
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 51498894
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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 51505008) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is LWOPULWHDFJMGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-11-16(9-20(4)18-11)25(21,22)17-8-13(19(2)3)12-5-6-14-15(7-12)24-10-23-14/h5-7,9,13,17H,8,10H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 366.44 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 51505008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).